[ CAS No. 160129-45-3 ] {[proInfo.proName]}

Name: 160129-45-3|7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one|97%
Brand: Ambeed
SKU: A253692
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Quality Control of [ 160129-45-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 160129-45-3 ]

CAS No. :	160129-45-3	MDL No. :	MFCD06738694
Formula :	C₁₀H₁₀ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHESNFIUAHTYGS-UHFFFAOYSA-N
M.W :	195.65	Pubchem ID :	22903483
Synonyms :

Calculated chemistry of [ 160129-45-3 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.58
TPSA :	29.1 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.253 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.468 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0168 mg/ml ; 0.0000859 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Safety of [ 160129-45-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 160129-45-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 160129-45-3 ]
Downstream synthetic route of [ 160129-45-3 ]

[ 160129-45-3 ] Synthesis Path-Upstream 1~12

1
[ 160129-45-3 ]
[ 150683-30-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 8, p. 1743 - 1754
[2] Patent: WO2012/46244, 2012, A1,
[3] Patent: US2013/190490, 2013, A1,
[4] Patent: CN106883175, 2017, A,
[5] Patent: JP2018/12690, 2018, A,

2
[ 193686-76-9 ]
[ 160129-45-3 ]

Yield	Reaction Conditions	Operation in experiment
89%	Stage #1: With sulfuric acid In water at 0 - 10℃; for 2.5 h; Stage #2: With sodium hydroxide In water	Reference Example 1; Preparation of 7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5- one; 7-Chloro- l-p-toluenesulfonyl-2,3,4,5-tetrahydro- IH- 1-benz- azepin-5-one (5 g) is added to 90 percent(w/w) sulfuric acid (50 ml), and the mixture is stirred at 0⁰C to 10⁰C for 2.5 hours. The reaction mixture is added to a cool water (50 mL) and then is neutralized by gradually adding thereto a solution of sodium hydroxide (75 g) in an appropriate amount of water with attention to exothermal reaction. The reaction mixture is cooled to 25°C, and the resulting yellowish green suspension is extracted with toluene (50 mL), and the organic layer is separated, washed with water (25 ml x 2) and dried over sodium sulfate. After filtering off sodium sulfate, the filtrate is concentrated under reduced pressure to give a pale yellow crystals. The crystals are subjected to azeotropic dehydration with toluene in order to remove a slight amount of water to give 7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one having a moisture content of less than 100 ppm (2.5 g, yield 89 percent, M. p. 103-104⁰C). The.7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one is further recrystallized from methanol/water (7 : 3) to give pale yellow needles.The 7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one thus obtained has the following physical data; (1) NMR spectrum data, (2) IR spectrum data, (3) MS spectrum data. (1) NMR spectrum: iH NMR (300MHz, CDCl₃): 6= 2.18 (tt, J=7.1Hz, J=6.6Hz, 2H), 2.82 (t, J=7.1Hz, 2H), 3.25 (td, J=6.6Hz, J=4.6Hz, 2H), 4.62 (br s, IH), 6.69 (d, J=8.7Hz, IH), 7.17 (dd, J= 8.7Hz, J=2.5Hz, IH), 7.68 (d, J=2.5Hz, IH) (2) IR spectrum IR (KBr): 3365, 2963, 2933, 1655, 1607, 1287, 842, 820 cm-¹ EPO <DP n="30"/>(3) MS spectrumMS (EI): m/z = 195 (M⁺).

Reference： [1] Patent: WO2007/26971, 2007, A2, . Location in patent: Page/Page column 28
[2] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 8, p. 1743 - 1754
[3] Tetrahedron Asymmetry, 2010, vol. 21, # 19, p. 2390 - 2393

3
[ 96515-79-6 ]
[ 160129-45-3 ]

Reference： [1] Organic Letters, 2014, vol. 16, # 23, p. 6041 - 6043
[2] Patent: CN105294562, 2016, A,

4
[ 5202-89-1 ]
[ 160129-45-3 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 8, p. 1743 - 1754

5
[ 2516-95-2 ]
[ 160129-45-3 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 8, p. 1743 - 1754

6
[ 51282-49-6 ]
[ 160129-45-3 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 8, p. 1743 - 1754

7
[ 247237-38-3 ]
[ 160129-45-3 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 8, p. 1743 - 1754

8
[ 247237-43-0 ]
[ 160129-45-3 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 1999, vol. 7, # 8, p. 1743 - 1754

9
[ 201230-82-2 ]
[ 160129-45-3 ]
[ 317374-07-5 ]
[ 137973-76-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 20 - 125℃; for 3 h;	Example 1; Preparation of 7-chloro-l-[2-methyl-4-(2-methylbenzoylamino)- benzoyl]-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one; Well-dried 2-bromo-5-(2-methylbenzoylamino)toluene (3.2 g, 10.5 mM) and 7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one (1.8 g, 9.2 mM) are entered into a reaction vessel, and thereto are added 1,8- diazabicyclo[5.4.0]undecene-7 (DBU) (2.5 mL) and N₃N- dimethylformamide (DMF) (6 mL), and the mixture is stirred at room temperature. To the solution thus obtained are added triphenyl- phosphine (221 mg) and Pd(OAc)₂ (23.5 mg, 0.105 mM), and the mixture is heated under carbon monoxide at 125°C for 3 hours. The reaction mixture is cooled till room temperature, and thereto is blown argon gas to discharge excess carbon monoxide. Thereafter, to the mixture are added ethyl acetate (150 mL) and 0.5M aqueous NaOH solution (50 mL) to divide into two phases. The organic layer is washed with diluted hydrochloric acid and then with saturated saline and dried over magnesium sulfate. After filtering off magnesium sulfate, the filtrate is concentrated under reduced pressure, and the residue is purified by silica gel column chromatography (eluent: ethyl acetate/ n- hexane) to give the desired 7-chloro-l-[2-methyl-4-(2-methylbenzoyl- amino)benzoyl]-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one (3.5 g) as pale yellowish white crystalline powder (Yield 85 percent, purity 99.1 percent, Mp 134-142°C).The 7-chloro- l-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro- lH-l-benzazepin-5-one thus obtained has the following physical data; (1) NMR spectrum data, (2) IR spectrum data, (3) MS spectrum data. (1) NMR spectrum:¹H NMR (300MHz, DMSO-de, 100⁰C): δ= 1.98 (tt, J=6.6Hz, J=6.6Hz, 2H), 2.29 (s, 3H), 2.36 (s, 3H), 2.78 (t, J=6.4Hz, 2H), 3.87 (t, J=6.4Hz, 2H), 6.96 (d, J=8.5Hz, IH), 7.09 (d, J=8.5Hz, IH), 7.24 (m, 2H), 7.32 -7.46 (m, 4H), 7.59 (m, 2H), 9.96 (brs, IH) (2) IR spectrum EPO <DP n="34"/>IR (KBr): 3296, 2964, 2926, 1683, 1638, 1610, 1401, 1297, 836, 739 cm-¹(3) MS spectrum MS (EI): m/z = 446 (M⁺). The purity is measured by high performance liquid chromatography (HPLC) under the following conditions:Detector: Ultraviolet absorptiometer (UV 254 nm), column: YMC- Pack ODS-AA-312, column temperature: around 25°C, mobile phase: acetonitrile/ water/ phosphoric acid solution (700 : 300 : 1).

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 23, p. 6455 - 6458
[2] Patent: WO2007/26971, 2007, A2, . Location in patent: Page/Page column 32-33

10
[ 201230-82-2 ]
[ 160129-45-3 ]
[ 317374-07-5 ]
[ 137973-76-3 ]
[ 317374-08-6 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 23, p. 6455 - 6458

11
[ 160129-45-3 ]
[ 137973-76-3 ]

12
[ 201230-82-2 ]
[ 160129-45-3 ]
[ 317374-07-5 ]
[ 137973-76-3 ]
[ 317374-08-6 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 23, p. 6455 - 6458

[ 160129-45-3 ] Synthesis Path-Downstream 1~68

1
[ 30459-70-2 ]
[ 160129-45-3 ]
[ 137982-91-3 ]

Yield	Reaction Conditions	Operation in experiment
95%		<strong>[160129-45-3]7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine</strong> (90.0 g, 460.0 mmol) and acetonitrile (630 ml) were added and dissolved in a 1 L reactor rear,Magnesium hydroxide (134.16 g, 2300 mmol) was added to the reaction mixture at 10 C. or lower, and the mixture was stirred for 30 minutes. While maintaining the temperature, 2-methyl-4-nitrobenzoyl chloride (110.17 g, 552.0 mmol) was slowly added to the reaction mixture and stirred for 5 hours. The reaction mixture was filtered to remove magnesium hydroxide, distilled water (1.35 L) and dichloromethane (0.9 L) were added and the layers were separated to obtain an organic layer. Distilled water (1.5 L) was added to the obtained organic layer, the pH of the reaction mixture was adjusted to pH 9.5 to 10 using an aqueous sodium hydroxide solution, dichloromethane (200 ml) was added, stirred And the organic layer was separated. The obtained organic layer was dried over sodium sulfate (Na 2 SO 4), filtered and concentrated under reduced pressure to give 7-chloro-1- (2-methyl-4-nitrobenzoyl) -5-oxo- , 156.79 g of 5-tetrahydro-1 H-1-benzazepine (yield: 95%).
73%	With sodium hydroxide; In acetonitrile; at 20℃; for 1h;	A solution of 10 g (0.051 mol) of <strong>[160129-45-3]7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine</strong> was added to a 100 ml three-necked flask and dissolved with 50 ml of acetonitrile 2.04 g (1 eq) of NaOH was added, stirred,A solution of 13.3 g of 4-nitro-2-methylbenzoyl chloride in 5 ml of acetonitrile was added dropwise and reacted at room temperature,With the progress of the reaction, the reaction solution gradually from dark green gradually become light green, while a large number of white solid precipitation,60min after the drop is completed, stop the reaction, the reaction solution concentrated to fast drying,Add 100 ml of methylene chloride to dissolve it, add 100 ml of water to wash, separate the organic layer,The organic layer was washed once with 100 ml of water,The organic layer was separated again, and 3 g of silica gel was added to the light green organic layer at room temperature for 2 min,Filter, get brown red filtrate. Heat the solvent to give a brown oil. And heated to reflux with 30 ml of acetonitrile to dissolve the oil,And then add 30ml methyl tert-butyl ether, cooled to room temperature after the solid precipitation,The mixture was stirred in an ice-water bath, filtered, the cake was washed with methyl t-butyl ether,After drying, 13.4 g of a pale yellow powder was obtained in a yield of 73% and HPLC purity of 99.74%.
	With sodium hydrogencarbonate; In dichloromethane; water;pH 7 - 8;	Example 2:Preparation of 7-chIoro-l-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-lH-l- benzazepine7-Chloro-5-oxo-2,3,4,5-tetrahydro-lH-l -benzazepine (160 gm) as obtained in example 1 was dissolved in methylene dichloride (480 ml) and then added aqueous sodium bicarbonate solution (20%, 68.75 gm). The reaction mixture was then cooled to 0 to 5C and then added 2-methyl-4-nitrobenzoylchloride (180 gm) slowly. The pH of the reaction mass was adjusted to 7.0 to 8.0 with aqueous sodium bicarbonate solution (170 ml). The layers were separated and the aqueous layer was extracted with methylene chloride. The solvent was distilled off under reduced pressure to obtain a residual mass. To the residual mass was dissolved in isopropyl alcohol (7300 ml) and maintained for 2 hours at reflux temperature. The separated solid was filtered and dried to obtain 250 gm of 7-chloro-l-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-lH-l-benzazepine

250 g

With sodium hydrogencarbonate; In dichloromethane; water; at 0 - 5℃;pH 7.0 - 8.0;

Example 2 Preparation of 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine 7-Chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine (160 gm) as obtained in example 1 was dissolved in methylene dichloride (480 ml) and then added aqueous sodium bicarbonate solution (20%, 68.75 gm). The reaction mixture was then cooled to 0 to 5 C. and then added 2-methyl-4-nitrobenzoylchloride (180 gm) slowly. The pH of the reaction mass was adjusted to 7.0 to 8.0 with aqueous sodium bicarbonate solution (170 ml). The layers were separated and the aqueous layer was extracted with methylene chloride. The solvent was distilled off under reduced pressure to obtain a residual mass. To the residual mass was dissolved in isopropyl alcohol (7300 ml) and maintained for 2 hours at reflux temperature. The separated solid was filtered and dried to obtain 250 gm of 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine.

Reference： [1]Patent: JP2018/12690,2018,A .Location in patent: Paragraph 0024; 0025
[2]Patent: CN102382053,2016,B .Location in patent: Paragraph 0014; 0016
[3]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754
[4]Tetrahedron Asymmetry,2010,vol. 21,p. 2390 - 2393
[5]Patent: WO2012/46244,2012,A1 .Location in patent: Page/Page column 8
[6]Patent: US2013/190490,2013,A1 .Location in patent: Paragraph 0058; 0059; 0060

2
[ 67579-92-4 ]
[ 160129-45-3 ]
[ 137982-83-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

3
[ 55737-29-6 ]
[ 160129-45-3 ]
[ 247237-89-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

4
[ 39787-83-2 ]
[ 160129-45-3 ]
[ 247237-91-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

5
[ 122-04-3 ]
[ 160129-45-3 ]
[ 137984-92-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

6
[ 7073-36-1 ]
[ 160129-45-3 ]
[ 137977-93-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

7
[ 193686-76-9 ]
[ 160129-45-3 ]

Yield	Reaction Conditions	Operation in experiment
89%		Reference Example 1; Preparation of 7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5- one; 7-Chloro- l-p-toluenesulfonyl-2,3,4,5-tetrahydro- IH- 1-benz- azepin-5-one (5 g) is added to 90 %(w/w) sulfuric acid (50 ml), and the mixture is stirred at 00C to 100C for 2.5 hours. The reaction mixture is added to a cool water (50 mL) and then is neutralized by gradually adding thereto a solution of sodium hydroxide (75 g) in an appropriate amount of water with attention to exothermal reaction. The reaction mixture is cooled to 25C, and the resulting yellowish green suspension is extracted with toluene (50 mL), and the organic layer is separated, washed with water (25 ml x 2) and dried over sodium sulfate. After filtering off sodium sulfate, the filtrate is concentrated under reduced pressure to give a pale yellow crystals. The crystals are subjected to azeotropic dehydration with toluene in order to remove a slight amount of water to give 7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one having a moisture content of less than 100 ppm (2.5 g, yield 89 %, M. p. 103-1040C). The.7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one is further recrystallized from methanol/water (7 : 3) to give pale yellow needles.The 7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one thus obtained has the following physical data; (1) NMR spectrum data, (2) IR spectrum data, (3) MS spectrum data. (1) NMR spectrum: iH NMR (300MHz, CDCl3): 6= 2.18 (tt, J=7.1Hz, J=6.6Hz, 2H), 2.82 (t, J=7.1Hz, 2H), 3.25 (td, J=6.6Hz, J=4.6Hz, 2H), 4.62 (br s, IH), 6.69 (d, J=8.7Hz, IH), 7.17 (dd, J= 8.7Hz, J=2.5Hz, IH), 7.68 (d, J=2.5Hz, IH) (2) IR spectrum IR (KBr): 3365, 2963, 2933, 1655, 1607, 1287, 842, 820 cm-1 EPO <DP n="30"/>(3) MS spectrumMS (EI): m/z = 195 (M+).

Reference： [1]Patent: WO2007/26971,2007,A2 .Location in patent: Page/Page column 28
[2]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754
[3]Tetrahedron Asymmetry,2010,vol. 21,p. 2390 - 2393

8
[ 201230-82-2 ]
[ 160129-45-3 ]
[ 317374-07-5 ]
[ 137973-76-3 ]
[ 317374-08-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6455 - 6458

9
[ 201230-82-2 ]
[ 160129-45-3 ]
[ 317374-07-5 ]
[ 137973-76-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With 1,8-diazabicyclo[5.4.0]undec-7-ene;palladium diacetate; triphenylphosphine; In N,N-dimethyl-formamide; at 20 - 125℃; for 3h;	Example 1; Preparation of 7-chloro-l-[2-methyl-4-(2-methylbenzoylamino)- benzoyl]-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one; Well-dried 2-bromo-5-(2-methylbenzoylamino)toluene (3.2 g, 10.5 mM) and 7-chloro-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one (1.8 g, 9.2 mM) are entered into a reaction vessel, and thereto are added 1,8- diazabicyclo[5.4.0]undecene-7 (DBU) (2.5 mL) and N3N- dimethylformamide (DMF) (6 mL), and the mixture is stirred at room temperature. To the solution thus obtained are added triphenyl- phosphine (221 mg) and Pd(OAc)2 (23.5 mg, 0.105 mM), and the mixture is heated under carbon monoxide at 125C for 3 hours. The reaction mixture is cooled till room temperature, and thereto is blown argon gas to discharge excess carbon monoxide. Thereafter, to the mixture are added ethyl acetate (150 mL) and 0.5M aqueous NaOH solution (50 mL) to divide into two phases. The organic layer is washed with diluted hydrochloric acid and then with saturated saline and dried over magnesium sulfate. After filtering off magnesium sulfate, the filtrate is concentrated under reduced pressure, and the residue is purified by silica gel column chromatography (eluent: ethyl acetate/ n- hexane) to give the desired 7-chloro-l-[2-methyl-4-(2-methylbenzoyl- amino)benzoyl]-2,3,4,5-tetrahydro-lH-l-benzazepin-5-one (3.5 g) as pale yellowish white crystalline powder (Yield 85 %, purity 99.1 %, Mp 134-142C).The 7-chloro- l-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro- lH-l-benzazepin-5-one thus obtained has the following physical data; (1) NMR spectrum data, (2) IR spectrum data, (3) MS spectrum data. (1) NMR spectrum:1H NMR (300MHz, DMSO-de, 1000C): delta= 1.98 (tt, J=6.6Hz, J=6.6Hz, 2H), 2.29 (s, 3H), 2.36 (s, 3H), 2.78 (t, J=6.4Hz, 2H), 3.87 (t, J=6.4Hz, 2H), 6.96 (d, J=8.5Hz, IH), 7.09 (d, J=8.5Hz, IH), 7.24 (m, 2H), 7.32 -7.46 (m, 4H), 7.59 (m, 2H), 9.96 (brs, IH) (2) IR spectrum EPO <DP n="34"/>IR (KBr): 3296, 2964, 2926, 1683, 1638, 1610, 1401, 1297, 836, 739 cm-1(3) MS spectrum MS (EI): m/z = 446 (M+). The purity is measured by high performance liquid chromatography (HPLC) under the following conditions:Detector: Ultraviolet absorptiometer (UV 254 nm), column: YMC- Pack ODS-AA-312, column temperature: around 25C, mobile phase: acetonitrile/ water/ phosphoric acid solution (700 : 300 : 1).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6455 - 6458
[2]Patent: WO2007/26971,2007,A2 .Location in patent: Page/Page column 32-33

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[ 5202-89-1 ]
[ 160129-45-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 2516-95-2 ]
[ 160129-45-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 51282-49-6 ]
[ 160129-45-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

13
[ 160129-45-3 ]
[ 150683-30-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754
[2]Patent: WO2012/46244,2012,A1
[3]Patent: US2013/190490,2013,A1
[4]Patent: CN106883175,2017,A
[5]Patent: JP2018/12690,2018,A

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[ 160129-45-3 ]
[ 247237-83-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 160129-45-3 ]
[ 247237-79-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 160129-45-3 ]
[ 137984-95-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 160129-45-3 ]
[ 247237-78-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 160129-45-3 ]
[ 137977-97-0 ]

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[ 160129-45-3 ]
[ 247237-93-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 160129-45-3 ]
[ 137976-75-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 160129-45-3 ]
[ 137982-87-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 160129-45-3 ]
[ 137978-00-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 160129-45-3 ]
[ 247237-86-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

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[ 160129-45-3 ]
[ 247237-81-6 ]

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25
[ 160129-45-3 ]
7-chloro-5-methoxy-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

26
[ 160129-45-3 ]
7-chloro-5-hydroxy-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

27
[ 160129-45-3 ]
[ 137977-35-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

28
[ 160129-45-3 ]
[ 137973-34-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

29
[ 160129-45-3 ]
N-[4-(7-chloro-5-methylimino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-2-methyl-benzamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

30
[ 160129-45-3 ]
7-chloro-5-(N,N-dimethylamino)-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

31
[ 160129-45-3 ]
[ 137973-86-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

32
[ 160129-45-3 ]
7-chloro-1-[2-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

33
[ 160129-45-3 ]
[ 137973-76-3 ]

34
[ 160129-45-3 ]
7-chloro-5-hydroxy-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

35
[ 160129-45-3 ]
[ 137974-15-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

36
[ 160129-45-3 ]
[ 137978-52-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

37
[ 160129-45-3 ]
7-chloro-5-hydroxy-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

38
[ 160129-45-3 ]
7-chloro-1-[3-chloro-4-[(2-methylbenzoyl)amino]benzoyl]-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

39
[ 160129-45-3 ]
[ 247237-98-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

40
[ 160129-45-3 ]
5-allyloxy-7-chloro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

41
[ 160129-45-3 ]
5-[(N-allyl-N-methyl)amino]-7-chloro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

42
[ 160129-45-3 ]
[ 154890-90-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

43
[ 160129-45-3 ]
N-[4-(5-allylimino-7-chloro-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-2-methyl-benzamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

44
[ 247237-38-3 ]
[ 160129-45-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

45
[ 247237-43-0 ]
[ 160129-45-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1999,vol. 7,p. 1743 - 1754

46
C₁₅H₁₃ClO₂ [ No CAS ]
[ 160129-45-3 ]
C₂₅H₂₂ClNO₃ [ No CAS ]

Reference： [1]Patent: US6335327,2002,B1 .Location in patent: Example 106

47
3-methylbiphenyl-4-carbonyl chloride [ No CAS ]
[ 160129-45-3 ]
C₂₄H₂₀ClNO₂ [ No CAS ]

Reference： [1]Patent: US6335327,2002,B1 .Location in patent: Example 405

48
ethyl 7-chloro-5-oxo-1-p-toluenesulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate [ No CAS ]
[ 160129-45-3 ]

Yield	Reaction Conditions	Operation in experiment
		Example 1:Preparation of 7-chIoro-5-oxo-2,3,4,5-tetrahydro-lH-l-benzazepine7-Chloro-4-ethoxycarbonyl-5-oxo-N-p-toluenesufonyl-2,3,4,5-tetrahydro- 1 H- 1 - benzazepine (455 gm) as obtained in reference example 5 was added to aqueous sulfuric acid (80%, 2275 ml). The contents heated to 75C and maintained for 2 hours. The reaction mass was then cooled to room temperature and then poured to the ice water. The pH of the reaction mass was adjusted to 7.5 to 8.0 with sodium hydroxide solution (2575 ml). The solid obtained was collected by filtration and dried to give 160 gm of 7- chloro-5-oxo-2,3 ,4,5-tetrahydro- 1 H- 1 -benzazepine.
160 g		Example 1 Preparation of 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine 7-Chloro-4-ethoxycarbonyl-5-oxo-N-p-toluenesufonyl-2,3,4,5-tetrahydro-1H-1-benzazepine (455 gm) as obtained in reference example 5 was added to aqueous sulfuric acid (80%, 2275 ml). The contents heated to 75 C. and maintained for 2 hours. The reaction mass was then cooled to room temperature and then poured to the ice water. The pH of the reaction mass was adjusted to 7.5 to 8.0 with sodium hydroxide solution (2575 ml). The solid obtained was collected by filtration and dried to give 160 gm of 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine.

Reference： [1]Patent: WO2012/46244,2012,A1 .Location in patent: Page/Page column 8
[2]Patent: US2013/190490,2013,A1 .Location in patent: Paragraph 0056; 0057

49
5-chloro-2-(diallylamino)benzaldehyde [ No CAS ]
[ 160129-45-3 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 6041 - 6043
[2]Patent: CN105294562,2016,A

50
1-allyl-7-chloro-2,3,4,5-tetrahydro-1H-2,5-epoxybenzo[b]azepine [ No CAS ]
[ 160129-45-3 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 6041 - 6043
[2]Patent: CN105294562,2016,A

51
1-allyl-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepine [ No CAS ]
[ 160129-45-3 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 6041 - 6043

52
[ 96515-79-6 ]
[ 160129-45-3 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 6041 - 6043
[2]Patent: CN105294562,2016,A

53
7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine hydrochloride [ No CAS ]
[ 160129-45-3 ]

Yield	Reaction Conditions	Operation in experiment
745 mg	With sodium hydrogencarbonate; In water;	the 1-allyl-7-chloro-5-oxo -2, 3, 4, 5-tetrahydro -1H-1-Benzazepine (1g, 4.25mmol) added into the reactor, by adding dichloromethane (12 ml) to dissolve, subsequently joined 1,3-dimethyl-barbituric acid (2.8g, 18mmol), palladium acetate (27 mg, 0 . 12mmol), triphenylphosphine (142 mg, 0 . 54mmol), nitrogen protection, warming to reflux reaction 8h. Cooling to room temperature the reaction, by adding water (30 ml), ethyl acetate extraction (3×30 ml), combined with the phase, saturated sodium bicarbonate solution (30 ml) washing three times, washing with water (30 ml) one-time, saturated salt water washing (30 ml), anhydrous sodium sulfate for drying. Buchner funnel into the silica gel (2 cm thick), filtering the extraction liquid, ethyl acetate (100 ml) washing, the filtrate under reduced pressure to obtain brown oil of evaporation to dryness. The brown oil re-dissolved in ethyl acetate (3 ml) in, ice water bath stirring, hydrogen chloride gas is constantly (the concentrated sulfuric acid drop preparation added to the sodium chloride), until no more solid is separated out so far. Buchner funnel filtration, cold ethyl acetate (30 ml) washing, to obtain yellowish solid 7-chloro-5-oxo -2, 3, 4, 5-tetrahydro -1H-1-Benzazepine hydrochloride, 883 mg. Will be 7-chloro-5-oxo -2, 3, 4, 5-tetrahydro -1H-1-Benzazepine hydrochloric acid salt into round-bottom flask, add water (10 ml), saturated sodium bicarbonate solution to adjust the pH to neutral, ethyl acetate extraction (3×15 ml), water (15 ml) once, saturated salt water (15 ml) washing, dry anhydrous sodium sulfate. Evaporation to dryness under reduced pressure to obtain filter 7-chloro-5-oxo -2, 3, 4, 5-tetrahydro -1H-1-Benzazepine (745 mg, 90%). M.P. 97-99C.

Reference： [1]Patent: CN105294562,2016,A .Location in patent: Paragraph 0036; 0037

54
[ 201230-82-2 ]
[ 7149-70-4 ]
[ 160129-45-3 ]
[ 137982-91-3 ]

Yield	Reaction Conditions	Operation in experiment
92.7%	With palladium diacetate; potassium carbonate; triphenylphosphine; In water; N,N-dimethyl-formamide; at 120℃; under 22502.3 Torr; for 8h;Autoclave;	10.0 g of 7-chloro-1,2,3,4-tetrahydrobenzo [b] azepin-5-one, 11.7 g of 4-nitro-2-methylbromobenzene, 14.3 g of potassium carbonate, 3.0 g Triphenylphosphine and 0.02 g of palladium acetate and a solution of N, N-dimethylformamide (150 ml) and water (10.0 ml) were placed in a 500 ml autoclave, and the mixture was purged with nitrogen three times with stirring and CO gas was introduced thereto at a pressure of 3 MPa Heated to reflux at 120 C for 8 hours. The mixture was cooled and filtered to remove palladium acetate. The reaction mixture was brought to 300 ml of water and stirred for 30 minutes. The solid was recrystallized from methanol and cyclohexane to give a solid which was vacuum dried at 60 C for 8 hours to give 17.0 g of a pale yellow solid in a yield of 92.7% HPLC purity 99.0%.

Reference： [1]Patent: CN106883175,2017,A .Location in patent: Paragraph 0011; 0012; 0013; 0014

55
[ 160129-45-3 ]
C₁₉H₂₀ClNO₄S [ No CAS ]

Reference： [1]Patent: CN103804367,2016,B

56
[ 160129-45-3 ]
C₂₀H₂₂ClNO₄S [ No CAS ]

Reference： [1]Patent: CN103804367,2016,B

57
[ 160129-45-3 ]
7-chloro-1-(2-(5-methylisoxazol-3-yl-amino)ethyl)3,4-dihydro-1H-benzo[b]azepin-5(2H)-one [ No CAS ]

Reference： [1]Patent: CN103804367,2016,B

58
[ 160129-45-3 ]
7-chloro-1-(3-(5-(4-fluorophenyl)isoxazol-3-yl-amino)propyl)-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one [ No CAS ]

Reference： [1]Patent: CN103804367,2016,B

59
[ 160129-45-3 ]
5-(2-(7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)ethylamino)-4-cyanoisoxazole-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Patent: CN103804367,2016,B

60
[ 160129-45-3 ]
7-chloro-1-(3-(4-(trifluoromethyl)oxazol-2-yl-amino)propyl)-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one [ No CAS ]

Reference： [1]Patent: CN103804367,2016,B

61
[ 160129-45-3 ]
7-chloro-(2-(5-methylisoxazol-3-yl-amino)ethyl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-ol [ No CAS ]

Reference： [1]Patent: CN103804367,2016,B

62
[ 160129-45-3 ]
7-chloro-1-(2-(5-methylisoxazol-3-yl-amino)ethyl)3,4-dihydro-1H-benzo[b]azepin-5(2H)-one hydrochloride salt [ No CAS ]

Reference： [1]Patent: CN103804367,2016,B

63
[ 160129-45-3 ]
7-chloro-1-(3-(5-(4-fluorophenyl)isoxazol-3-yl-amino)propyl)-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one taurine salt [ No CAS ]

Reference： [1]Patent: CN103804367,2016,B

64
[ 160129-45-3 ]
[ 540-51-2 ]
C₁₂H₁₄ClNO₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90.4%	With triethylamine; In ethanol; for 15h;Reflux;	In a reaction flask equipped with a stirrer, a condenser and a thermometer, 19.5 g (0.10 mol)7-chloro-3,4-dihydro-1H-benzo [b] azepin-5 (2H) -one and150ml of absolute ethanol was added dropwise with stirring. A mixed solution of 25.0g (0.20mol) of 2-bromoethanol, 25.3g (0.25mol) of triethylamine and 50ml of absolute ethanol was added dropwise. After completion of the dropwise addition, the mixture was refluxed for 15h and TLC showed the reaction The solvent was evaporated to dryness and the residue was dissolved in 50 ml of methylene chloride and washed with saturated brine (30 ml x 3). The solvent was distilled off and the residue was recrystallized from petroleum ether and ethyl acetate to give a pale yellow solid in a yield of 90.4% , Purity 93.5% (HPLC normalization method),

Reference： [1]Patent: CN103804367,2016,B .Location in patent: Paragraph 0051-0054

65
[ 160129-45-3 ]
[ 627-18-9 ]
C₁₃H₁₆ClNO₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87.9%	With potassium hydrogencarbonate; In N,N-dimethyl-formamide; for 12h;Reflux;	In a reaction flask equipped with a stirrer, a condenser and a thermometer, 19.5 g (0.10 mol)7-ChloroDihydro-1H-benzo [b] azepin-5 (2H) -one,20 g (0.20 mol) of potassium bicarbonate and 150 ml of N, N-dimethylformamide,27.8g (0.20mo1) 3-bromopropanol was added dropwise with stirring, refluxed for 12h, TLC showed the reaction was complete,The insoluble material was filtered, the filtrate was poured into distilled water, and extracted with ethyl acetate (50 ml × 3). The organic layers were combined,Dried over anhydrous sodium sulfate, evaporated to remove the solvent, and the residue was subjected to silica gel column chromatography to give a light yellow solid in a yield of 87.9%Purity 98.5% (HPLC normalization method),

Reference： [1]Patent: CN103804367,2016,B .Location in patent: Paragraph 0055-0058

66
methyl 7-chloro-5-oxo-1-p-toluenesulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate [ No CAS ]
[ 160129-45-3 ]

Yield	Reaction Conditions	Operation in experiment
84.6%	With sulfuric acid; at 50℃; for 2h;	In a 250 mL four-neck round bottom flask equipped with a magnetic stirrer, thermometer and reflux condenser, add 7-chloro-Methyl 5-oxo-1-p-toluenesulfonyl-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate 8.1 g, concentrated sulfuric acid20.0g, reacted at 50 C for 2 hours, TLC confirmed that the conversion of the raw materials was completed, and then dropped 20 mL of water, a large amount of gas escaped, and the temperature was increased after the addition.After reacting at 80 C for 1 h, TLC confirmed that the conversion was complete, and then added saturated aqueous sodium carbonate solution, and washed by filtration to obtain the compound of formula III.3.3 g, pale yellow solid, mp 101.0 to 102.0 C, yield 84.6%.

Reference： [1]Patent: CN103204810,2016,B .Location in patent: Paragraph 0073; 0074; 0077; 0078
[2]Patent: CN103204810,2016,B

67
methyl 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate [ No CAS ]
[ 160129-45-3 ]

Yield	Reaction Conditions	Operation in experiment
90.3%	With hydrogenchloride; In water; at 50℃; for 3h;	In a magnetic mixer,a 100 mL four-neck round bottom flask with a thermometer and reflux condenser.Add 4.0 g of 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate, 50 mL of 3N hydrochloric acid, and react at 50 C for 3 hours.After the reaction, the pH was adjusted to 7-8 with 10% sodium hydroxide solution.Extracted with 50 mL of dichloromethane, and the organic phase was washed with brine after separation.Dried over anhydrous magnesium sulfate,After distilling off the dichloromethane by filtration, silica gel column chromatography gave 2.8 g of the compound of formula III.Light yellow solid, mp 101.0 ~ 102.0 C, yield 90.3%.

Reference： [1]Patent: CN103204810,2016,B .Location in patent: Paragraph 0061; 0062; 0069; 0070

68
ethyl 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylate [ No CAS ]
[ 160129-45-3 ]

Yield	Reaction Conditions	Operation in experiment
88.1%	With formic acid; at 150℃; for 3h;	In a magnetic mixer,a 100 mL four-neck round bottom flask with a thermometer and reflux condenser.Add 4.0 g of 7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid ethyl ester, 50 mL of formic acid, and react at 150 C for 3 hours.After the reaction, the pH was adjusted to 7-8 with 10% sodium hydroxide solution.Extracted with 50 mL of dichloromethane, and the organic phase was washed with brine after separation.Dried over anhydrous magnesium sulfate,After filtering off the dichloromethane, the silica gel column chromatography gave 2.6 g of the compound of formula III.Light yellow solid, mp 101.0 ~ 102.0 C, yield 88.1%.

Reference： [1]Patent: CN103204810,2016,B .Location in patent: Paragraph 0065; 0066

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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 160129-45-3 ] {[proInfo.proName]}

Quality Control of [ 160129-45-3 ]

Related Doc. of [ 160129-45-3 ]

Product Details of [ 160129-45-3 ]

Calculated chemistry of [ 160129-45-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 160129-45-3 ]

Application In Synthesis of [ 160129-45-3 ]

[ 160129-45-3 ] Synthesis Path-Upstream 1~12

[ 160129-45-3 ] Synthesis Path-Downstream 1~68

Pharmaceutical Intermediates of [ 160129-45-3 ]

Tolvaptan Related Intermediates

Related Functional Groups of [ 160129-45-3 ]

Chlorides

Ketones

Related Parent Nucleus of [ 160129-45-3 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Pharmaceutical Intermediates of
[ 160129-45-3 ]

Related Functional Groups of
[ 160129-45-3 ]

Related Parent Nucleus of
[ 160129-45-3 ]