[ CAS No. 25834-99-5 ] {[proInfo.proName]}

Name: 25834-99-5|4,4-Dimethylcyclohexanamine hydrochloride|95%
Brand: Ambeed
SKU: A724394
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2D 3D

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Quality Control of [ 25834-99-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 25834-99-5 ]

SDS Specification

Alternatived Products of [ 25834-99-5 ]

Product Details of [ 25834-99-5 ]

CAS No. :	25834-99-5	MDL No. :	MFCD08460047
Formula :	C₈H₁₈ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKJQPGPTKYUTHU-UHFFFAOYSA-N
M.W :	163.69	Pubchem ID :	24191928
Synonyms :

Calculated chemistry of [ 25834-99-5 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.87
TPSA :	26.02 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.574 mg/ml ; 0.00351 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.302 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	3.42 mg/ml ; 0.0209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Safety of [ 25834-99-5 ]

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

Application In Synthesis of [ 25834-99-5 ]

* 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.

Downstream synthetic route of [ 25834-99-5 ]

[ 25834-99-5 ] Synthesis Path-Downstream 1~24

1
[ 1943-83-5 ]
[ 25834-99-5 ]
[ 33082-83-6 ]

Reference： [1]Journal of medicinal chemistry,1971,vol. 14,p. 600 - 614

2
[ 742070-41-3 ]
[ 25834-99-5 ]
N-(4,4-DIMETHYLCYCLOHEXYL)-5,6,7,8-tetrahydro-quinoxaline-2-CARBOXAMIDE [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20℃; for 19h;	Example 2 N- (4, 4-DIMETHYLCYCLOHEXYL)-5, 6,7, 8-TETRAHYDROQUINOXALINE-2-CARBOXAMIDE Potassium hydroxide (47.2 mg) and 5,6, 7,8-tetrahydro-quinoxaline-2-carboxylic acid methyl ester (30 mg) were dissolved in methanol (5 ml) followed by stirring at room temperature for 18 h. The reaction mixture was then evaporated to dryness, dissolved in DMF (2 ml) and treated with trifluoroacetic acid (0.76 ml). To this mixture was added ethyl diisopropylamine (0.35 ml) followed by amine 4, 4-DIMETHYL-CYCLOHEXYLAMINE HC1 (33.2 mg), HBTU (60.2 mg) and additional DMF (1 ml). After stirring at room temperature under nitrogen for 19 h the reaction mixture was evaporated to dryness. Dilution with dichloromethane (20 ml), washing with dilute HCL, followed by 1 M NAOH and brine and subsequent drying of the organic layer over sodium sulfate, gave after evaporation to dryness, a crude material, which was purified by chromatography on silica using HEPTANE/ETHYL acetate (3/1). This yielded 31 mg (72%) of the title compound as yellow oil. 1H NMR (CDC13) 5 9.09 (S, 1 H, ), 7.66 (brd, 1 H), 3.95-3. 85 (M, 1 H, ). 2.99 (br, 2 H,), 2.94 (br, 2 H, ), 1.98-1. 79 (M, 8 H, ), 1.54-1. 20 (M, 5 H, ), 0.93 (d, 6 H). 13C NMR (CDC13) 8 162.7, 156.1, 151.0, 141.5, 140.9, 48.3, 37.6, 32.1, 31.8, 29.5, 28.7, 22.4, 22.3. MS (ES) m/z 288 (M+1).

Reference： [1]Patent: WO2004/69813,2004,A1 .Location in patent: Page 30

3
C₁₆H₁₅N₅O₂ [ No CAS ]
[ 25834-99-5 ]
[ 742070-28-6 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); for 3h;	Example 3 N-(4F4-DIMETHYLCYCLOHEXYL)-3-METHYL-5, 6,7, 8-TETRAHYDROQUINOXALINE-2-CARBOXAMIDE A solution of 3-methyl-5, 6,7, 8-TETRAHYDRO-QUINOXALINE-2-CARBOXYLIC acid (10.5 mg), HBTU (25 mg) and diisopropyl ethyl amine (28.5 1LL) in DMF (1 ml) was stirred for 5 min. 4,4- Dimethyl-cyclohexylamine hydrochloride (10 mg) was then added and the resulting solution was stirred 3h under a nitrogen atmosphere. The reaction mixture was diluted with 2ml water and extracted twice with EtOAc. The combined organic phases were washed with 1M HCl, NAHC03 (SAT), water and brine, dried and concentrated. Flashchromatography (SIOZ, HEPTANE/ETOAC 4: 1) afforded 4.1 mg of the title COMPOUND. LH NMR (CDC13) 6 7.85 (bd, 1 H) 3.79-3. 89 (M, I H) 2.91-2. 96 (M, 4 H) 2.90 (s, 3 H) 1.92 (M, 4 H) 1.84 (m, 2 H) 1.22-1. 50 (M, 8 H) 0.95 (s, 3 H) 0.93 (s, 3 H). MS (ES) M/Z 302 (M+1)

Reference： [1]Patent: WO2004/69813,2004,A1 .Location in patent: Page 30-31

5
[ 934765-30-7 ]
[ 24424-99-5 ]
[ 25834-99-5 ]
[ 934765-67-0 ]

Yield	Reaction Conditions	Operation in experiment
		Step 2: Preparation of 1,1-Dimethylethyl({4-[(4-amino-3-nitrophenyl)oxy]phenyl}methyl)(4,4-dimethylcyclohexyl)carbamate To a solution of <strong>[25834-99-5]4,4-dimethylcyclohexylamine hydrochloride</strong> (0.911 g; 5.56 mmol), 4-[(4-amino-3-nitrophenyl)oxy]benzaldehyde (1.304 g; 5.05 mmol) and triethylamine (0.77 mL; 5.5 mmol) in methanol (50 mL) at room temperature was added NaBH3CN (0.317 g; 5.05 mmol) in one portion. The mixture was stirred 16 hours at room temperature and additional portions of <strong>[25834-99-5]4,4-dimethylcyclohexylamine hydrochloride</strong> (0.083 g; 0.51 mmol), triethylamine (0.08 mL; 0.6 mmol) and NaBH3CN (0.035 g; 0.56 mmol) were added. Stirring was continued 6 hours and volatiles were removed in vacuo. The residue was dissolved in CH2Cl2 (25 mL), triethylamine (0.70 mL; 5.1 mmol) and di-tert-butyl dicarbonate (1.10 g; 5.05 mmol) were added. The mixture was stirred 14 hours at room temp, concentrated onto a minimal amount of silica gel and purified by silica gel flash chromatography (ethyl acetate/hexanes), affording 1.62 g of 1,1-dimethylethyl({4-[(4-amino-3-nitrophenyl)oxy]phenyl}methyl)(4,4-dimethylcyclohexyl)carbamate as an orange foam. 1H NMR (400 MHz, CDCl3) delta ppm 0.86 (s, 3H), 0.88 (s, 3H), 1.14-1.71 (br. overlapping m, 17H), 3.97 (br s, 1H), 4.35 (br. s, 2H), 5.98 (br. s, 2H), 6.82 (d, J=9 Hz, 1H), 6.90 (m, 2H), 7.17 (dd, J=9.0, 2.8 Hz, 1H), 7.21 (m, 2H, partially overlapping 7.17), 7.73 (partially resolved d, J=2.3 Hz, 1H) ppm. (M+H) 470, (M+Na) 492, 3.35 min (LC/MS method A).

Reference： [1]Patent: US2009/54431,2009,A1 .Location in patent: Page/Page column 38

6
[ 4701-96-6 ]
[ 25834-99-5 ]

Yield	Reaction Conditions	Operation in experiment
76%		Step 3: 4,4-dimethylcyclohexylamine hydrochloride A mixture of 4,4-dimethylcyclohexanone oxime (3.0 g, 0.021 mole) and Raney 2800 Nickel (0.8 g, slurry in water) in ethanol (100 mL) was hydrogenated on a Parr hydrogenation apparatus at 50 psi. After hydrogen absorption ceased the mixture was filtered through Celite. To the filtrate was added 50 mL of 1N HCl in diethyl ether. The mixture was concentrated in vacuo. The residue was triturated with diethyl ether, filtered, washed with diethyl ether and air dried to give 2.60 g (76%) of the desired 4,4-dimethylcyclohexylamine hydrochloride as a white solid. 1H NMR (400 MHz, DMSO-d6) delta ppm 0.86 (s, 3H), 0.87 (s, 3H), 1.19 (m, 2H), 1.36 (m, 2H), 1.48 (m, 2H), 1.70 (m, 2H), 2.87 (m, 1H), 7.93 (br. s, 3H).
		A mixture of 4,4-dimethylcyclohexanone oxime (3.0 g, 0.021 mole) and Raney 2800 Nickel (0.8 g, slurry in water) in ethanol (100 mL) was hydrogenated under 50 psig H2using a Parr hydrogenation apparatus. After hydrogen absorption ceased the mixture was filtered through Celite. To the filtrate was added a solution of HCl in Et2O (50 mL of a 1M solution), the mixture was concentrated in vacuo. The residue was triturated with diethyl ether, solid was collected by filtration, washed with diethyl ether and air dried to give the title compound as a white solid.

Reference： [1]Patent: US2009/54431,2009,A1 .Location in patent: Page/Page column 40
[2]Journal of the American Chemical Society,2011,vol. 133,p. 13844 - 13847
[3]Patent: CN102516115,2016,B .Location in patent: Paragraph 0235; 0236

7
[ 4701-96-6 ]
[ 7440-02-0 ]
[ 25834-99-5 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In diethyl ether; ethanol; water;	Step 3: 4,4-dimethylcyclohexylamine hydrochloride A mixture of 4,4-dimethylcyclohexanone oxime (3.0 g, 0.021 mole) and Raney 2800 Nickel (0.8 g, slurry in water) in ethanol (100 mL) was hydrogenated under 50 psig H2 using a Parr hydrogenation apparatus. After hydrogen absorption ceased the mixture was filtered through Celite. To the filtrate was added a solution of HCl in Et2O (50 mL of a 1M solution), the mixture was concentrated in vacuo. The residue was triturated with diethyl ether, solid was collected by filtration, washed with diethyl ether and air dried to give the title compound as a white solid. 1H NMR (400 MHz, DMSO-d6) δ ppm 0.86 (s, 3H), 0.87 (s, 3H), 1.19 (m, 2H), 1.36 (m, 2H), 1.48 (m, 2H), 1.70 (m, 2H), 2.87 (m, 1H), 7.93 (br. s, 3H).
	With hydrogenchloride; In diethyl ether; ethanol; water;	Step 3: 4,4-dimethylcyclohexylamine hydrochloride A mixture of 4,4-dimethylcyclohexanone oxime (3.0 g, 0.021 mole) and Raney 2800 Nickel (0.8 g, slurry in water) in ethanol (100 mL) was hydrogenated under 50 psig H2 using a Parr hydrogenation apparatus. After hydrogen absorption ceased the mixture was filtered through Celite. To the filtrate was added a solution of HCl in Et2O (50 mL of a 1M solution), the mixture was concentrated in vacuo. The residue was triturated with diethyl ether, solid was collected by filtration, washed with diethyl ether and air dried to give the title compound as a white solid. 1H NMR (400 MHz, DMSO-d6) δ ppm 0.86 (s, 3H), 0.87 (s, 3H), 1.19 (m, 2H), 1.36 (m, 2H), 1.48 (m, 2H), 1.70 (m, 2H), 2.87 (m, 1H), 7.93 (br. s, 3H).

Reference： [1]Patent: US2010/113512,2010,A1
[2]Patent: US2011/124559,2011,A1

8
[ 1007578-49-5 ]
[ 1007578-50-8 ]
[ 25834-99-5 ]
[ 1007573-20-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; triethylamine; In methanol; diethyl ether; ethanol;	Example 1 3-({2-[(4,4-dimethylcyclohexyl)amino]ethyl}oxy)-4-biphenylcarboxamide Hydrochloride A mixture of 3'-[(2-chloroethyl)oxy]-4-biphenylcarboxamide and 3'-[(2-bromoethyl)oxy]-4-biphenylcarboxamide (Example II-1)(0.15 g), <strong>[25834-99-5]4,4-dimethylcyclohexylamine hydrochloride</strong> (0.13 g, 0.8 mmol) (prepared according to J. Med. Chem. 1971, 14, p. 600-614) and triethylamine (0.14 g, 1.35 mmol) in methanol (2 mL) was placed in a microwave at 160 C. until the reaction was complete as monitored by LC/MS. The reaction mixture was poured into ethyl acetate and washed several times with 5% Na2CO3 (aq). Silica gel was added to the organic phase and the mixture was concentrated in vacuo. The residue was purified by silica gel chromatography. The fractions containing the desired product were combined and concentrated in vacuo. Dissolved the residue in ethanol, added 1.0N HCl in Et2O until acidic, added ethyl ether until turbid and let stand at room temperature. The resulting solid was filtered, washed with ethyl ether and dried to give 3'-({2-[(4,4-dimethylcyclohexyl)amino]ethyl}oxy)-4-biphenylcarboxamide hydrochloride as an off-white solid. (M+H) 367, 1.83 min. (LC/MS method A) The following examples were prepared from the appropriate halide of Formula II and the corresponding amine of Formula III according to the procedure described for Example 1 of General Method 1, with any significant deviations being noted below the table.
	With hydrogenchloride; triethylamine; In methanol; diethyl ether; ethanol;	Example 1 3'-({2-[(4,4-dimethylcyclohexyl)amino]ethyl}oxy)-4-biphenylcarboxamide Hydrochloride A mixture of 3'-[(2-chloroethyl)oxy]-4-biphenylcarboxamide and 3'-[(2-bromoethyl)oxy]-4-biphenylcarboxamide (Example II-1) (0.15 g), <strong>[25834-99-5]4,4-dimethylcyclohexylamine hydrochloride</strong> (0.13 g, 0.8 mmol) (prepared according to J. Med. Chem. 1971, 14, p. 600-614) and triethylamine (0.14 g, 1.35 mmol) in methanol (2 mL) was placed in a microwave at 160 C. until the reaction was complete as monitored by LC/MS. The reaction mixture was poured into ethyl acetate and washed several times with 5% Na2CO3 (aq). Silica gel was added to the organic phase and the mixture was concentrated in vacuo. The residue was purified by silica gel chromatography. The fractions containing the desired product were combined and concentrated in vacuo. Dissolved the residue in ethanol, added 1.0N HCl in Et2O until acidic, added ethyl ether until turbid and let stand at room temperature. The resulting solid was filtered, washed with ethyl ether and dried to give 3'-({2-[(4,4-dimethylcyclohexyl)amino]ethyl}oxy)-4-biphenylcarboxamide hydrochloride as an off-white solid. (M+H) 367, 1.83 min. (LC/MS method A) The following examples were prepared from the appropriate halide of Formula II and the corresponding amine of Formula III according to the procedure described for Example 1 of General Method 1, with any significant deviations being noted below the table.
	With triethylamine; In methanol; at 160℃;Microwave irradiation;	A mixture of 3′-[(2-chloroethyl)oxy]-4-biphenylcarboxamide and 3′-[(2-bromoethyl)oxy]-4-biphenylcarboxamide (Example II-1) (0.15 g), <strong>[25834-99-5]4,4-dimethylcyclohexylamine hydrochloride</strong> (0.13 g, 0.8 mmol) (prepared according toJ. Med. Chem.1971, 14, p. 600-614) and triethylamine (0.14 g, 1.35 mmol) in methanol (2 mL) was placed in a microwave at 160 C. until the reaction was complete as monitored by LC/MS. The reaction mixture was poured into ethyl acetate and washed several times with 5% Na2CO3(aq). Silica gel was added to the organic phase and the mixture was concentrated in vacuo. The residue was purified by silica gel chromatography. The fractions containing the desired product were combined and concentrated in vacuo. Dissolved the residue in ethanol, added 1.0N HCl in Et2O until acidic, added ethyl ether until turbid and let stand at room temperature. The resulting solid was filtered, washed with ethyl ether and dried to give 3′-({2-[(4,4-dimethylcyclohexyl)amino]ethyl}oxy)-4-biphenylcarboxamide hydrochloride as an off-white solid.

Reference： [1]Patent: US2010/113512,2010,A1
[2]Patent: US2011/124559,2011,A1
[3]Patent: CN102516115,2016,B .Location in patent: Paragraph 0788-0790

9
[ 87199-16-4 ]
[ 4887-88-1 ]
[ 76-83-5 ]
[ 25834-99-5 ]
[ 1008359-56-5 ]
[ 1008359-55-4 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of 3-[1-(triphenylmethyl)-1H-benzimidazol-5-yl]benzaldehyde and 3-[1-(triphenylmethyl)-1H-benzimidazol-6-yl]benzaldehyde (0.22 g, 0.47 mmol) in dichloromethane (5 mL) was added 1 drop of acetic acid, followed by 4,4-dimethylcyclohexylamine hydrochloride (78 mg, 0.47 mmol) and triethylamine (66 muL, 0.47 mmol). NOTE: If a free amine was used, triethylamine was not added. After stirring 60 min at room temperature, sodium triacetoxyborohydride (0.40 g, 1.9 mmol) was added and the reaction was stirred an additional 3 h. The reaction mixture was diluted with H2O and CH2Cl2. The layers were separated and the aqueous layer was extracted 2× CH2Cl2. The combined organics were washed with brine, dried over Na2SO4, and concentrated in vacuo. Chromatography provided the reductive amination product as a mixture of trityl regioisomers, (4,4-dimethylcyclohexyl)({3-[1-(triphenylmethyl)-1H-benzimidazol-6-yl]phenyl}methyl)amine and (4,4-dimethylcyclohexyl)({3-[1-(triphenylmethyl)-1H-benzimidazol-5-yl]phenyl}methyl)amine. (M+1) 576.4 ES, 2.40 min and 2.51 min (LC/MS Method A).

Reference： [1]Patent: US2010/222345,2010,A1 .Location in patent: Page/Page column 45

10
[ 87199-16-4 ]
[ 4887-88-1 ]
[ 76-83-5 ]
[ 25834-99-5 ]
[ 1008359-57-6 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of (4,4-dimethylcyclohexyl)({3-[1-(triphenylmethyl)-1H-benzimidazol-6-yl]phenyl}methyl)amine and (4,4-dimethylcyclohexyl)({3-[1-(triphenylmethyl)-1H-benzimidazol-5-yl]phenyl}methyl)amine (0.18 g, 0.31 mmol) in tetrahydrofuran (3 mL) were added water (3 mL) and acetic acid (3 mL). The reaction mixture was heated at reflux for 1 h, then was allowed to cool to room temperature and was treated with 10% HCl (aq) until pH 2. The mixture was washed 2× EtOAc, then the aqueous phase was treated with solid K2CO3 until it reached pH 10, at which point it was extracted 3× CHCl3. The combined CHCl3 extracts were dried (Na2SO4) and concentrated in vacuo. The residue was taken up in Et2O and enough acetone to dissolve completely, then 4M HCl in dioxane was added until no more solid crashed out. The white solid was collected by filtration and dried under vacuum, providing the product [3-(1H-benzimidazol-5-yl)phenyl]methyl}(4,4-dimethylcyclohexyl)amine hydrochloride (M+1) 334.2 ES, 1.30 min (LC/MS Method A).

Reference： [1]Patent: US2010/222345,2010,A1 .Location in patent: Page/Page column 45

11
[ 1073-13-8 ]
[ 25834-99-5 ]

Reference： [1]Patent: US2011/124559,2011,A1

12
[ 4255-62-3 ]
[ 25834-99-5 ]

Reference： [1]Patent: US2011/124559,2011,A1
[2]Journal of the American Chemical Society,2011,vol. 133,p. 13844 - 13847

13
[ 19815-18-0 ]
[ 25834-99-5 ]
[ 1449736-83-7 ]

Yield	Reaction Conditions	Operation in experiment
150 mg	With potassium carbonate; In acetonitrile; for 3h;Reflux;	To a solution of 4-chloro-8-nitroquinazoline (Intermediate-7, step-2, 150 mg, 0.72 mmol) in CH3CN (3 mL) were added K2CO3 (300 mg, 2.15 mmol) and <strong>[25834-99-5]4,4-dimethylcyclohexanamine hydrochloride</strong> (352 mg, 2.15 mmol) and the reaction mixture was heated at reflux for 3 h. Then water was added to the reaction mixture and it was extracted with EtOAc. The organic layer was washed with brine, separated, dried, filtered and concentrated. The residue was purified by column chromatography to afford 150 mg of the title product. 1H NMR (300 MHz, DMSO d6): δ 8.58-8.55 (d, J=8.4 Hz, 1H), 8.50 (s, 1H), 8.38-8.35 (d, J=7.2 Hz, 1H), 8.25-8.22 (d, J=7.8 Hz, 1H), 7.67-7.61 (t, J=7.8 Hz, 1H), 4.17 (m, 1H), 1.75-1.56 (m, 4H), 1.46-1.18 (m, 4H), 0.98 (s, 3H), 0.95 (s, 3H); MS [M+H]+: 301.20.

Reference： [1]Patent: US2013/210844,2013,A1 .Location in patent: Paragraph 0356; 0357

14
2-((2-chloro-6-fluorophenyl)amino)-1-methyl-7,8-dihydro-1H-[1,4]dioxino[2,3-d]imidazo[4,5-b]pyridine-5-carboxylic acid [ No CAS ]
[ 25834-99-5 ]
2-((2-chloro-6-fluorophenyl)amino)-N-(4,4-dimethylcyclohexyl)-1-methyl-7,8-dihydro-1H-[1,4]dioxino[2,3-d]imidazo[4,5-b]pyridine-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.04 g		To a solution of 2-((2-chloro-6-fluorophenyl)amino)-l-methyl-7,8-dihydro-lH- [l,4]dioxino[2,3-d]imidazo[4,5-b]pyridine-5-carboxylic acid (Intermediate- 12 , 0.100 g, 0.264 mmol) in DMF (0.5 mL) was added BOP (0.291 g, 0.660 mmol), DIPEA (0.085g, 0.660 mmol). The reaction mass was stirred at RT for 30 minutes. Then added 4,4-dimethylcyclohexanamine HCl (0.064 g, 0.396 mmol). The reaction mass was stirred at RT for 14-16 h. After completion of reaction, the reaction mass was quenched in water and extracted with ethyl acetate. The organic layer was dried over anhydrous sodium sulphate and concentrated to afford 0.040 g of product. 1H NMR (DMSO- e): δ 8.95 (s, 1H), 7.89 (d, J= 5.7 Hz, 1H), 7.43-7.11 (m, 3H), 4.45-4.43 (m, 2H), 4.30 (br s, 2H), 3.84 (s, 3H), 3.63-3.57 (m, 1H), 1.75-1.09 (m, 8H), 0.88-0.85 (m, 6H); MS [M+H]+ : 540.32.

Reference： [1]Patent: WO2013/153535,2013,A1 .Location in patent: Page/Page column 86-87

15
2-((2-chloro-6-methylphenyl)amino)-1-methyl-7,8-dihydro-1H-[1,4]dioxino[2',3':3,4]benzo[1,2-d]imidazole-5-carboxylic acid [ No CAS ]
[ 25834-99-5 ]
2-((2-chloro-6-methylphenyl)amino)-N-(4,4-dimethylcyclohexyl)-1-methyl-7,8-dihydro-1H-[1,4]dioxino[2',3':3,4]benzo[1,2-d]imidazole-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.02 g		To a solution of 2-((2-chloro-6-methylphenyl)amino)-l-methyl-7,8-dihydro-lH- [l,4]dioxino[2',3':3,4]benzo[l,2-d]imidazole-5-carboxylic acid (Intermediate-9, 0.113 g, 0.302 mmol) in mixture of THF:DCM (2.0 mL:0.5 mL) was added BOP (0.200 g, 0.450 mmol), DIPEA (0.5 mL). The reaction mass was stirred at RT for 30 minutes under N2 atmosphere. Then solution of 4,4-dimethyl cyclohexyl amine hydrochloride (0.075 g, 0.450 mmol) in THF (3.0 mL) was added. The reaction mass was stirred at RT for 48 h. After completion of reaction, the reaction mass was quenched with water and extracted with ethyl acetate. The organic layer was concentrated to afford 0.020 g of desired product. 1H NMR (CDC -d): δ 0.94 (s, 6H), 1.18-1.85 (m, 8H), 2.41 (s, 3H), 3.76 (s, 3H), 3.89 (m, 1H), 4.44-4.47 (br d, 4H), 7.15-7.69 (m, 4H); MS [M+H] : 484.21.

Reference： [1]Patent: WO2013/153535,2013,A1 .Location in patent: Page/Page column 83-84

16
[ 101861-63-6 ]
[ 25834-99-5 ]
[ 1473450-60-0 ]

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 8849 - 8859

17
[ 247564-66-5 ]
[ 25834-99-5 ]
[ 1473450-62-2 ]

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 8849 - 8859

18
4-chloropyrido[1',2':1,5]pyrazolo[4,3-d]pyrimidine [ No CAS ]
[ 25834-99-5 ]
N-(4,4-dimethylcyclohexyl)pyrido[1',2':1,5]pyrazolo[4,3-d]pyrimidin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 150℃;Microwave irradiation;	Compound 10 (787mg, 3.85mmol, 1.0equiv), 4,4-dimethylcyclohexan-1-amine hydrochloride (1.18g, 7.21mmol, 1.9equiv) and N,N-diisopropylethylamine (3.35mL, 19.2mmol, 5.0equiv) were dissolved in DMF (10mL) and heated in a microwave reactor at 150C for 10min. The reaction was concentrated in vacuo and purified by flash chromatography on silica gel to afford 670mg (59%) of the title compound as a white solid: 1H NMR (400MHz, DMSO-d6) δ 8.91 (d, J=6.9Hz, 1H), 8.29 (s, 1H), 8.20 (d, J=8.7Hz, 1H), 7.95 (d, J=8.2Hz, 1H), 7.48 (t, J=7.1Hz, 1H), 7.37 (td, J=7.0, 1.4Hz, 1H), 4.20-4.08 (m, 1H), 1.76-1.63 (m, 4H), 1.44-1.37 (m, 2H), 1.35-1.25 (m, 2H), 0.94 (d, J=10.8Hz, 6H); ES-MS [M+1]+: 296.2.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 1894 - 1900

19
4′-formyl-5-methyl-3-biphenylcarboxamide [ No CAS ]
[ 25834-99-5 ]
[ 76-05-1 ]
4′-[(4,4-dimethylcyclohexyl)amino]methyl}-5-methyl-3-biphenyl-carboxamide trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: To a solution of 4′-formyl-3-biphenylcarboxamide (0.056 g; 0.25 mmol; Ex. IX-1) in MeOH/CH2Cl2/HOAc (5% v/v HOAc in 1:1 MeOH/CH2Cl2, 3 mL) at room temperature was added 2-aminoindane (0.375 mmol; Note 1), followed by PS-BH3CN (0.30 g; see Note 2). The mixture was agitated overnight, resin was removed by filtration and the filtrate was concentrated in vacuo. The residue was purified by preparative HPLC (C-18 column, MeCN/H2O gradient with 0.1% TFA additive) affording the final compound as a colorless solid (Note 3).Used IX-11 and III-1 General Method: Example 171 Note 1 Note 1 ‘MP-BH3CN’ polymer-supported cyanoborohydride (Argonaut Technologies p/n 800407) was used as reducing agent (ca. 3 equiv BH3CN), THF/MeOH/HOAc mixture (ca. 5% HOAc in 1:1 THF/MeOH) was used as solvent.

Reference： [1]Patent: CN102516115,2016,B .Location in patent: Paragraph 0877-0879; 0890; 0904

20
[ 1007579-91-0 ]
[ 25834-99-5 ]
[ 1007575-90-7 ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of 3′-formyl-2-methyl-4-biphenylcarboxamide (0.15 g, 0.63 mmol; Ex. IX-23), 4,4-dimethylcyclohexylmethylamine hydrochloride (0.28 g, 1.6 mmol; Ex III-1) and acetic acid (4 drops) in methanol was stirred at room temperature for 30 min. Sodium triacetoxyborohydride (0.34 g, 1.6 mmol) was added in one portion and the mixture was stirred at room temperature for 72 hr. Water (10 mL) was added and the mixture was stirred at room temperature for 2 hr. The mixture was concentrated in vacuo to remove the methanol and the residue was taken up in a mixture of ethyl acetate and 5% Na2CO3(aq). The aqueous phase was extracted with ethyl acetate. The combined organic phase was washed with brine, silica gel was added and the mixture was concentrated in vacuo.The residue was purified by flash chromatography (CH2Cl2/MeOH). The freebase product obtained was dissolved in acetonitrile, filtered, and HCl was added (1M in Et2O) until turbid, and allowed to stand at room temperature. Precipitated solid was collected by filtration, washed with (Et2O) and air-dried to give the title compound as a white solid.

Reference： [1]Patent: CN102516115,2016,B .Location in patent: Paragraph 0873-0875

21
[ 1007580-43-9 ]
[ 25834-99-5 ]
[3-(4′-[(4,4-dimethylcyclohexyl)amino]methyl}-3′,5′-difluoro-3-biphenylyl)-1H-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; triethylamine; In methanol; dichloromethane; at 20℃;	General procedure: To a solution of [3-(3′-formyl-4-biphenylyl)-1H-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (0.081 g, 0.22 mmol; I-X-17) and 2-aminoindane (0.045 mL, 0.35 mmol) in 1:1 THF/MeOH (2 mL) was added acetic acid (0.12 mL) and MP-BH3CN (ca. 0.67 mmol, Note 1). The mixture was stirred at room temperature overnight, resin was remove by filtration (THF wash) and the filtrate was concentrated in vacuo. The residue was partitioned between EtOAc/5% Na2CO3, layers were separated and the aqueous layer was extracted with EtOAc. Combined organics were washed (water, brine), dried over Na2SO4, and concentrated in vacuo. The residue was purified by flash chromatography (MeOH/CH2Cl2), affording the title compound.Note ‘MP-BH3CN’=macroporous polymer-supported trialkylammonium cyanoborohydride (Argonaut Technologies).Used I-X-20 and III-1. Note 1 The amine hydrochloride salt used was admixed with an equimolar amount of Et3N in THF/MeOH before use.Used I-X-9 and III-1 Note 1, 8 The amine hydrochloride salt used was admixed with an equimolar amount of Et3N in THF/MeOH before use.Note 8 1:1 CH2Cl2/MeOH used as solvent instead of 1:1 THF/MeOH.

Reference： [1]Patent: CN102516115,2016,B .Location in patent: Paragraph 0755- 0757; 0759; 0771

22
[3-(3′-formyl-2-methyl-4-biphenylyl)-1H-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate [ No CAS ]
[ 25834-99-5 ]
[3-(3′-[(4,4-dimethylcyclohexyl)amino]methyl}-2-methyl-4-biphenylyl)-1H-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; triethylamine; In tetrahydrofuran; methanol; at 20℃;	General procedure: To a solution of [3-(3′-formyl-4-biphenylyl)-1H-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (0.081 g, 0.22 mmol; I-X-17) and 2-aminoindane (0.045 mL, 0.35 mmol) in 1:1 THF/MeOH (2 mL) was added acetic acid (0.12 mL) and MP-BH3CN (ca. 0.67 mmol, Note 1). The mixture was stirred at room temperature overnight, resin was remove by filtration (THF wash) and the filtrate was concentrated in vacuo. The residue was partitioned between EtOAc/5% Na2CO3, layers were separated and the aqueous layer was extracted with EtOAc. Combined organics were washed (water, brine), dried over Na2SO4, and concentrated in vacuo. The residue was purified by flash chromatography (MeOH/CH2Cl2), affording the title compound.Note ‘MP-BH3CN’=macroporous polymer-supported trialkylammonium cyanoborohydride (Argonaut Technologies).Used I-X-20 and III-1. Note 1 The amine hydrochloride salt used was admixed with an equimolar amount of Et3N in THF/MeOH before use.

Reference： [1]Patent: CN102516115,2016,B .Location in patent: Paragraph 0755- 0757; 0759; 0762

23
2-((2-chloro-6-fluorophenyl)amino)-7,8-dihydro-1H-[1,4]dioxino[2^',3^':3,4]benzo[1,2-d]imidazole-5-carboxylic acid [ No CAS ]
[ 25834-99-5 ]
2-((2-chloro-6-fluorophenyl)amino)-N-(4,4-dimethylcyclohexyl)-7,8-dihydro-1H-[1,4]dioxino-[2',3':3,4]benzo[1,2-d]imidazole-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
30.4%		To a solution of 2-((2-chloro-6-fluorophenyl)amino)-7,8-dihydro-1H-[1,4]dioxino[2',3':3,4]benzo[1,2-d]imidazole-5-carboxylicacid (0.100 g, 0.268 mmol) in THF-DCM (4 mL:1 mL, 4:1 ratio) was added BOP (0.165 g, 0.395 mmol), DIPEA (0.5 mL).Thereaction mixture was stirred for 30 min at room temperature.Then, solution of <strong>[25834-99-5]4,4-dimethylcyclohexylamine hydrochloride</strong> (0.075 g, 0.450 mmol) in THF was added.The reactionmass was stirred at room temperature for 48 h. After completion of reaction,the reaction mass was quenched with water and extracted with ethyl acetate. Theorganic layer was concentrated and purified by flash chromatography to afford0.040 g(30.4%)of desired product16h. HPLC purity: 96.61% (Rt: 11.66 min); mp => 250 oC;1HNMR(DMSO-d6): δ 0.92 (d, J = 7.8 Hz, 4H), 1.22 (d, J = 6.9 Hz, 4H), 1.67 (m, 1H), 2.50 (s,6H), 4.28-4.35 (m, 4H), 7.31 (m, 4H), 7.84 (m, 1H); MS [M+H]+ : 473.53.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 5977 - 5984

24
2-((2-chloro-6-fluorophenyl)amino)-1-methyl-7,8-dihydro-1H-[1,4]dioxino[2',3':3,4]benzo[1,2-d]imidazole-5-carboxylic acid [ No CAS ]
[ 25834-99-5 ]
2-((2-chloro-6-fluorophenyl)amino)-N-(4,4-dimethylcyclohexyl)-1-methyl-7,8-dihydro-1H-[1,4]dioxino[2',3':3,4]benzo[1,2-d]imidazole-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: To a solution of 2-((2-chloro-6-fluorophenyl)amino)-7,8-dihydro-1H-[1,4]dioxino[2',3':3,4]benzo[1,2-d]imidazole-5-carboxylicacid (0.100 g, 0.268 mmol) in THF-DCM (4 mL:1 mL, 4:1 ratio) was added BOP (0.165 g, 0.395 mmol), DIPEA (0.5 mL).Thereaction mixture was stirred for 30 min at room temperature.Then, solution of <strong>[25834-99-5]4,4-dimethylcyclohexylamine hydrochloride</strong> (0.075 g, 0.450 mmol) in THF was added.The reactionmass was stirred at room temperature for 48 h. After completion of reaction,the reaction mass was quenched with water and extracted with ethyl acetate. Theorganic layer was concentrated and purified by flash chromatography to afford0.040 g(30.4%)of desired product16h.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 5977 - 5984

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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
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H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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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
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H272	May intensify fire; oxidizer
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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
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H351	Suspected of causing cancer
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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
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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. 25834-99-5 ] {[proInfo.proName]}

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