[ CAS No. 54346-87-1 ] {[proInfo.proName]}

Name: 54346-87-1|5-Methoxybenzo[d]thiazol-2-amine|97%
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Quality Control of [ 54346-87-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 54346-87-1 ]

CAS No. :	54346-87-1	MDL No. :	MFCD00464314
Formula :	C₈H₈N₂OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMIHQJBWAPWLBO-UHFFFAOYSA-N
M.W :	180.23	Pubchem ID :	41055
Synonyms :

Calculated chemistry of [ 54346-87-1 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.52
TPSA :	76.38 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.354 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.106 mg/ml ; 0.000588 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.33 mg/ml ; 0.00183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Safety of [ 54346-87-1 ]

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

Application In Synthesis of [ 54346-87-1 ]

* 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 [ 54346-87-1 ]
Downstream synthetic route of [ 54346-87-1 ]

[ 54346-87-1 ] Synthesis Path-Upstream 1~6

1
[ 54346-87-1 ]
[ 108-24-7 ]
[ 2941-72-2 ]

Reference： [1] J. Gen. Chem. USSR (Engl. Transl.), 1961, vol. 31, p. 3162 - 3167[2] Zhurnal Obshchei Khimii, 1961, vol. 31, p. 3394 - 3400

2
[ 54346-87-1 ]
[ 26278-79-5 ]

Yield	Reaction Conditions	Operation in experiment
74.64%	for 4 h; Reflux	Hydrobromic acid (208.60 g, 1.3 mol) was added to a 250 ml round bottom flask equipped with a mechanicalstirrer over 15 minutes, and then 2-amino-5-methoxybenzothiazole (17 g, 94.32 mmol) was added thereto. The mixturewas heated and refluxed for 4 hours, then cooled to 0-5 °C until a solid precipited, then stirred for half an hour at 0-5 °Cand then the suction filtration under reduced pressure was performed. The solid was transferred to a 1 L round bottomflask and slowly added with saturated sodium carbonate solution under mechanical stirring to adjust till the pH was 6.5to 7, and then stirred at room temperature for 0.5 hour, filtered and the filter cake was washed with 300 ml of water, andthen dried under vacuum at 50 °C to give a gray compound 161A as solid (11.7 g, the yield was 74.64percent).1H NMR (400MHz, DMSO-d6) = 9.11 (s, 1H), 7.15 (s, 1H), 7.12 (s, 2H), 7.03 (d, J=2.3 Hz, 1H), 6.65 (dd, J=2.3, 8.5 Hz, 1H)

Reference： [1] Patent: EP3293177, 2018, A1, . Location in patent: Paragraph 0352; 0353

3
[ 37014-08-7 ]
[ 54346-87-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With bromine In dichloromethane; chloroform at 20℃; for 4 - 6 h; Heating / reflux	I. N-(5-tert-butyl-isoxazol-3-yl)-N'-{4-[6-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea hydrochloride [Compound B12] was also prepared by first preparing the benzothiazole starting material, 5 methoxy-benzothiazol-2-yl-amine: To prepare the 5-methoxy-benzothiazol-2-ylamine starting material: To a suspension of (3-methoxy-phenyl)-thiourea (1.822 g, 10 mmol) in CH2Cl2 (20 mL) at 0 C. was added dropwise a solution of bromine (1.76 g, 11 mmol) in 10 ml of trichloromethane over a period of thirty minutes. The reaction was stirred for 3 hours at room temperature then heated to 3 hours to reflux for one hour. The precipitate was filtered and washed with dichloromethane. The solid was suspended in saturated NaHCO3 and extracted with CH2Cl2. The extract was dried over MgSO4 and concentrated to give a white solid (1.716 g, 95percent). To prepare the 2-amino-benzothiazol-5-ol: To a suspension of 5-methoxy-benzothiazol-2-ylamine in 16 mL of 48percent HBr/H2O was heated to 105 C. in an oil bath for 10 hours. After the reaction was cooled to room temperature, the precipitate was collected by filtration and washed with acetone. The filtrate was suspended in saturated NaHCO3 and extracted with CH2Cl2. The extract was dried over MgSO4 and concentrated to give a white solid (0.986 g, 63percent). N-(5-tert-butyl-isoxazol-3-yl)-N'-{4-[6-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea hydrochloride 2-amino-benzothiazol-5-ol from the previous step and following the method described in 1H NMR (DMSO-d6) ? 11.1 (br, 1H), 9.69 (br, 1H), 9.28 (br, 1H), 8.71 (s, 1H), 7.97 (d, 1H), 7.79 (d and s, 3H), 7.56 (d, 2H), 7.13 (dd, 1H), 6.53 (s, 1H), 4.56 (t, 2H), 3.98 (m, 2H), 3.82 (t, 2H), 3.65 (m, 2H), 3.55 (m, 2H), 3.25 (m, 2H), 1.31 (s, 9H); LC-MS: ESI 561 (M+H)+. [Compound B12]

Reference： [1] Patent: US2007/232604, 2007, A1, . Location in patent: Page/Page column 40
[2] Medicinal Chemistry Research, 2012, vol. 21, # 7, p. 1136 - 1148
[3] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1956, vol. 22, p. 363,365[4] Chem.Abstr., 1957, p. 4358
[5] Journal of Medicinal Chemistry, 2016, vol. 59, # 21, p. 9814 - 9824
[6] Patent: US2017/7583, 2017, A1, . Location in patent: Paragraph 0086; 0088
[7] European Journal of Medicinal Chemistry, 2017, vol. 138, p. 83 - 95

4
[ 27191-09-9 ]
[ 54346-87-1 ]

Reference： [1] Medicinal Chemistry Research, 2012, vol. 21, # 7, p. 1136 - 1148

5
[ 536-90-3 ]
[ 54346-87-1 ]

Reference： [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 21, p. 9814 - 9824

6
[ 54346-87-1 ]
[ 2942-14-5 ]

Yield	Reaction Conditions	Operation in experiment
77.3%	With tert.-butylnitrite In tetrahydrofuran at 60℃;	5-methoxybenzo [d] thiazol-2-amine (397 mg, 2.2 mmol) was dissolved in THF (16 ml). There to tertiary-butyl nitrite (0.375 ml, 3.17 mmol) was stirred overnight at 60 added. After the reaction, the solvent was evaporated. The residue was purified by silica gel column chromatography (SNAP 10g, hexane / ethyl acetate) to give the title compound (281 mg, 77.3percent) as a yellow solid.

Reference： [1] Patent: JP2016/124812, 2016, A, . Location in patent: Paragraph 0376
[2] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 6, p. 1976 - 1980

[ 54346-87-1 ] Synthesis Path-Downstream 1~5

1
[ 37014-08-7 ]
[ 54346-87-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With bromine In dichloromethane; chloroform at 20℃; for 4 - 6h; Heating / reflux;	3.I I. N-(5-tert-butyl-isoxazol-3-yl)-N'-{4-[6-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea hydrochloride [Compound B12] was also prepared by first preparing the benzothiazole starting material, 5 methoxy-benzothiazol-2-yl-amine: To prepare the 5-methoxy-benzothiazol-2-ylamine starting material: To a suspension of (3-methoxy-phenyl)-thiourea (1.822 g, 10 mmol) in CH2Cl2 (20 mL) at 0 C. was added dropwise a solution of bromine (1.76 g, 11 mmol) in 10 ml of trichloromethane over a period of thirty minutes. The reaction was stirred for 3 hours at room temperature then heated to 3 hours to reflux for one hour. The precipitate was filtered and washed with dichloromethane. The solid was suspended in saturated NaHCO3 and extracted with CH2Cl2. The extract was dried over MgSO4 and concentrated to give a white solid (1.716 g, 95%). To prepare the 2-amino-benzothiazol-5-ol: To a suspension of 5-methoxy-benzothiazol-2-ylamine in 16 mL of 48% HBr/H2O was heated to 105 C. in an oil bath for 10 hours. After the reaction was cooled to room temperature, the precipitate was collected by filtration and washed with acetone. The filtrate was suspended in saturated NaHCO3 and extracted with CH2Cl2. The extract was dried over MgSO4 and concentrated to give a white solid (0.986 g, 63%). N-(5-tert-butyl-isoxazol-3-yl)-N'-{4-[6-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea hydrochloride 2-amino-benzothiazol-5-ol from the previous step and following the method described in 1H NMR (DMSO-d6) ? 11.1 (br, 1H), 9.69 (br, 1H), 9.28 (br, 1H), 8.71 (s, 1H), 7.97 (d, 1H), 7.79 (d and s, 3H), 7.56 (d, 2H), 7.13 (dd, 1H), 6.53 (s, 1H), 4.56 (t, 2H), 3.98 (m, 2H), 3.82 (t, 2H), 3.65 (m, 2H), 3.55 (m, 2H), 3.25 (m, 2H), 1.31 (s, 9H); LC-MS: ESI 561 (M+H)+. [Compound B12]
73%	Stage #1: 3-methoxyphenylthiourea With bromine In chloroform at 0 - 5℃; Reflux; Stage #2: With ammonia In water
	With bromine; chlorobenzene

	With bromine; acetic acid; lithium bromide at 40℃;
	With bromine; acetic acid; lithium bromide at 30 - 40℃;	1.2 Step 2. 5-Methoxybenzo(dithiazol-2-amine The thiourea above (5.5 mmol) was dissolved in acetic acid (10 mE) and lithium bromide (1.5 eqv) was added at room temperature. Bromine (1 eqv) was added portionwise (the reaction is very exothermic) ensuring that the temperature mixture did not exceed 30° C. The reaction vessel was then heated to 40° C. The reaction is stirred and subsequently cooled room temperature. The product is isolated by vacuum filtration and washed twice with 5% sodium carbonate solution and twice with distilled water before drying. The crude yield was in the range of 75%.
	With bromine In dichloromethane for 4h;

Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - US2007/232604, 2007, A1 Location in patent: Page/Page column 40
[2]Location in patent: experimental part Sharma, Pratibha; Kumar, Ashok; Kumari, Prerna; Singh, Jitendra; Kaushik [Medicinal Chemistry Research, 2012, vol. 21, # 7, p. 1136 - 1148]
[3]Wel'tman [Ukrainskij Khimicheskij Zhurnal, 1956, vol. 22, p. 363,365][Chem.Abstr., 1957, p. 4358]
[4]Rothweiler, Ulli; Stensen, Wenche; Brandsdal, Bjørn Olav; Isaksson, Johan; Leeson, Frederick Alan; Engh, Richard Alan; Svendsen, John S. Mjøen [Journal of Medicinal Chemistry, 2016, vol. 59, # 21, p. 9814 - 9824]
[5]Current Patent Assignee: LYTIX BIOPHARMA AS - US2017/7583, 2017, A1 Location in patent: Paragraph 0086; 0088
[6]Guggilapu, Sravanthi Devi; Guntuku, Lalita; Reddy, T. Srinivasa; Nagarsenkar, Atulya; Sigalapalli, Dilep Kumar; Naidu; Bhargava, Suresh K.; Bathini, Nagendra Babu [European Journal of Medicinal Chemistry, 2017, vol. 138, p. 83 - 95]

2
[ 54346-87-1 ]
[ 2942-14-5 ]

Yield	Reaction Conditions	Operation in experiment
77.3%	With tert.-butylnitrite; In tetrahydrofuran; at 60℃;	5-methoxybenzo [d] thiazol-2-amine (397 mg, 2.2 mmol) was dissolved in THF (16 ml). There to tertiary-butyl nitrite (0.375 ml, 3.17 mmol) was stirred overnight at 60 added. After the reaction, the solvent was evaporated. The residue was purified by silica gel column chromatography (SNAP 10g, hexane / ethyl acetate) to give the title compound (281 mg, 77.3%) as a yellow solid.

Reference： [1]Patent: JP2016/124812,2016,A .Location in patent: Paragraph 0376
[2]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 1976 - 1980

3
[ 27191-09-9 ]
[ 54346-87-1 ]

Reference： [1]Medicinal Chemistry Research,2012,vol. 21,p. 1136 - 1148

4
[ 148-24-3 ]
[ 54346-87-1 ]
[ 73960-07-3 ]
C₂₅H₁₉F₂N₃O₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	at 60℃;	One mmol each of aromatic alcohol (e.g. 8-quinolinol), aromatic amine 5- methoxy-1 ,3-benzothiazole-2-amine, and aromatic aldehyde (4- difluoromethoxybenzaldehyde) were mixed thoroughly as a solution/suspension in CH2CI2 (1 mL). The CH2CI2 was evaporated and the solid residue was heated at 60 C for 12-18h. Reaction progress was monitored by removing an aliquot and analyzing by RP-HPLC on an analytical C18 chromatography column using a gradient elution of A) water (+0.05% TFA) and B) Acetonitrile (+0.05% TFA); the gradient was from 10-100% B over 10 min. Starting materials and authentic product standards were used to establish their retention times on the HPLC method and heating was stopped when >95% of the 8- quinolinol was consumed. The product was purified by silica gel column chromatography with a 1 :0 to 1 :1 gradient of CH2Cl2:ethyl acetate with subsequent solvent removal. Additional purification by recrystallization using ethyl acetate afforded products with >95% purity as judged by the UV254 signal on RPHPLC. Isolated yields of pure products were 20-30%.

Reference： [1]Patent: WO2016/57518,2016,A1 .Location in patent: Paragraph 0168-0169

5
[ 3425-46-5 ]
[ 2942-14-5 ]
[ 54346-87-1 ]

Yield	Reaction Conditions	Operation in experiment
83%	With trifluoromethylsulfonic anhydride; [bis(acetoxy)iodo]benzene; iodine In water at 110℃; for 6h; Sealed tube; Green chemistry;	c 1. Procedure for benzo[d]thiazol-2-amine (2a) synthesis General procedure: To a 35 mL sealed tube was added benzo[d]thiazole 1a (0.2 mmol), KSeCN (43.2 mg, 0.3 mmol), I2 (10.2 mg, 20 mol %), PIDA (96.6 mg, 1.5 equiv) and Tf2O (0.8 equiv)in H2O (3 mL) under air. The reaction was heated at 110 oC for 6 h (oil bath), and then cooled down to room temperature. Ethyl acetate (20 mL) was added and the mixture was washed with water (3 × 10 mL). The organic layer was dried over anhydrous sodium sulfate and concentrated. The residue was purified by preparative TLC on silica gel plates using petroleum ether/EtOAc = 3/1 as the eluent to give the corresponding product 2a.

Reference： [1]Zhu, Yu-Shen; Shi, Linlin; Fu, Lianrong; Chen, Xiran; Zhu, Xinju; Hao, Xin-Qi; Song, Mao-Ping [Chinese Chemical Letters, 2022, vol. 33, # 3, p. 1497 - 1500]

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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. 54346-87-1 ] {[proInfo.proName]}

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[ 54346-87-1 ] Synthesis Path-Upstream 1~6

[ 54346-87-1 ] Synthesis Path-Downstream 1~5

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[ 54346-87-1 ]