CAS No.137977-97-0,1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	137977-97-0
Name:	1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one
Article Data:	12

Formula:	C₁₈H₁₇ClN₂O₂
Molecular Weight:	328.798
Synonyms:	1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one;1-(4-Amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one;1-(4-amino-2-methylbenzoyl)-7-chloro-2,3,4-trihydro-1H-benzo[b]azepin-5(2H)-one;5H-1-Benzazepin-5-one,1-(4-amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro;1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine;
EINECS:	1592732-453-0
Density:	1.32 g/cm³
Boiling Point:	565.435 °C at 760 mmHg
Flash Point:	295.765 °C
PSA:	63.40000
LogP:	4.50010

Synthetic route

: 137982-91-3
1-(4-nitro-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
With indium(III) chloride; palladium on activated carbon; hydrogen In methanol at 30℃; under 2250.23 Torr; for 6h; Autoclave; Industrial scale; Green chemistry;	97.5%
With ammonium sulfate; sulfuric acid; iron In ethanol at 60℃; for 5h; Reagent/catalyst; Solvent; Time;	95.6%
With iron; ammonium chloride In methanol; water at 35 - 40℃; for 6h;	90.9%

: 5202-89-1
4-chlorobenzenesulfonyl chloride

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: 85 percent / pyridine / 20 °C 2.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C 3.1: t-BuOK / toluene / 0.5 h / Heating 3.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 4.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C 5.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C 6.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C View Scheme
Multi-step reaction with 5 steps 1: sodium carbonate / acetonitrile / 5 h / 80 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 4 h / 20 °C 3: potassium tert-butylate / toluene / 1 h / 120 °C 4: acetic acid; hydrogenchloride / water / 6 h / 100 °C 5: hydrogenchloride; tin(II) chloride dihdyrate / ethanol / 4 h / 20 °C View Scheme

Yield

Multi-step reaction with 6 steps
1.1: 85 percent / pyridine / 20 °C
2.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C
3.1: t-BuOK / toluene / 0.5 h / Heating
3.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating
4.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C
5.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
6.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme

Multi-step reaction with 5 steps
1: sodium carbonate / acetonitrile / 5 h / 80 °C
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 4 h / 20 °C
3: potassium tert-butylate / toluene / 1 h / 120 °C
4: acetic acid; hydrogenchloride / water / 6 h / 100 °C
5: hydrogenchloride; tin(II) chloride dihdyrate / ethanol / 4 h / 20 °C
View Scheme

: 2516-95-2
5-chloro-2-nitrobenzoic acid

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1.1: 100 percent / K2CO3 / acetone / 0.5 h / Heating 2.1: SnCl22H2O; conc. HCl / ethanol / 20 °C 3.1: 85 percent / pyridine / 20 °C 4.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C 5.1: t-BuOK / toluene / 0.5 h / Heating 5.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 6.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C 7.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C 8.1: 39 percent / SnCl22H2O; conc. HCl / ethanol / 20 °C View Scheme

Yield

Multi-step reaction with 8 steps
1.1: 100 percent / K2CO3 / acetone / 0.5 h / Heating
2.1: SnCl2*2H2O; conc. HCl / ethanol / 20 °C
3.1: 85 percent / pyridine / 20 °C
4.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C
5.1: t-BuOK / toluene / 0.5 h / Heating
5.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating
6.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C
7.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
8.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme

: 30459-70-2
2-methyl-4-nitrobenzoyl chloride

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C 2: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C View Scheme
Multi-step reaction with 2 steps 1: sodium hydrogencarbonate / dichloromethane; water / pH 7 - 8 2: tin(ll) chloride / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: sodium hydrogencarbonate / water; dichloromethane / 0 - 5 °C / pH 7.0 - 8.0 2: tin(IV) chloride / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1.1: magnesium hydroxide / acetonitrile / 0.5 h / 10 °C 1.2: 5 h 2.1: methanol; tin(II) chloride dihdyrate / 23 h / 10 °C View Scheme

: 1975-51-5
2-methyl-4-nitrobenzoic acid

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: SOCl2 2: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C 3: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C View Scheme

: 51282-49-6
methyl 5-chloro-2-nitrobenzoate

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1.1: SnCl22H2O; conc. HCl / ethanol / 20 °C 2.1: 85 percent / pyridine / 20 °C 3.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C 4.1: t-BuOK / toluene / 0.5 h / Heating 4.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 5.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C 6.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C 7.1: 39 percent / SnCl22H2O; conc. HCl / ethanol / 20 °C View Scheme

Yield

Multi-step reaction with 7 steps
1.1: SnCl2*2H2O; conc. HCl / ethanol / 20 °C
2.1: 85 percent / pyridine / 20 °C
3.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C
4.1: t-BuOK / toluene / 0.5 h / Heating
4.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating
5.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C
6.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C
7.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C
View Scheme

: 160129-45-3
7-chloro-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C 2: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C View Scheme
Multi-step reaction with 2 steps 1: sodium hydrogencarbonate / dichloromethane; water / pH 7 - 8 2: tin(ll) chloride / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: sodium hydrogencarbonate / water; dichloromethane / 0 - 5 °C / pH 7.0 - 8.0 2: tin(IV) chloride / methanol / 16 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: potassium carbonate; triphenylphosphine; palladium diacetate / N,N-dimethyl-formamide; water / 8 h / 120 °C / 22502.3 Torr / Autoclave 2: iron; ammonium chloride / water; methanol / 6 h / 35 - 40 °C View Scheme
Multi-step reaction with 2 steps 1.1: magnesium hydroxide / acetonitrile / 0.5 h / 10 °C 1.2: 5 h 2.1: methanol; tin(II) chloride dihdyrate / 23 h / 10 °C View Scheme

: 247237-38-3
N-p-toluenesulfonyl-5-chloro-anthranilic acid methyl ester

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: 94 percent / K2CO3 / dimethylformamide / 4 h / 120 °C 2.1: t-BuOK / toluene / 0.5 h / Heating 2.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 3.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C 4.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C 5.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C View Scheme

: 193686-76-9
7-chloro-1-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C 2: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C 3: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C View Scheme

: 247237-43-0
methyl 5-chloro-2-[N-(3-ethoxycarbonyl)propyl-N-p-toluenesulfonyl]aminobenzoate

: 137977-97-0
1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: t-BuOK / toluene / 0.5 h / Heating 1.2: 60 percent / conc. HCl / acetic acid / 5 h / Heating 2.1: 81 percent / polyphosphoric acid / 1.5 h / 80 - 100 °C 3.1: 32 percent / Et3N / CH2Cl2 / 2 h / 20 °C 4.1: 39 percent / SnCl2*2H2O; conc. HCl / ethanol / 20 °C View Scheme

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Specification

With the CAS registry number 137977-97-0, the systematic name of 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one is 1-(4-amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one. The product's category is Pharmaceutical Intermediates. In addition, its molecular formula is C₁₈H₁₇ClN₂O₂ and molecular weight is 328.79.

The other characteristics of 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one can be summarized as: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 117.43; (6)ACD/BCF (pH 7.4): 117.5; (7)ACD/KOC (pH 5.5): 1054.57; (8)ACD/KOC (pH 7.4): 1055.19; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 63.4 Å²; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 90.33 cm³; (15)Molar Volume: 249 cm³; (16)Polarizability: 35.81×10^-24cm³; (17)Surface Tension: 57.7 dyne/cm; (18)Density: 1.32 g/cm³; (19)Flash Point: 295.8 °C; (20)Enthalpy of Vaporization: 84.93 kJ/mol; (21)Boiling Point: 565.4 °C at 760 mmHg; (22)Vapour Pressure: 8.32E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Nc1ccc(c(C)c1)C(=O)N3CCCC(=O)c2cc(Cl)ccc23
(2)InChI: InChI=1/C18H17ClN2O2/c1-11-9-13(20)5-6-14(11)18(23)21-8-2-3-17(22)15-10-12(19)4-7-16(15)21/h4-7,9-10H,2-3,8,20H2,1H3
(3)InChIKey: FLJCJPKXJWRZJB-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C18H17ClN2O2/c1-11-9-13(20)5-6-14(11)18(23)21-8-2-3-17(22)15-10-12(19)4-7-16(15)21/h4-7,9-10H,2-3,8,20H2,1H3
(5)Std. InChIKey: FLJCJPKXJWRZJB-UHFFFAOYSA-N