CAS No.137982-91-3,7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	137982-91-3
Name:	7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one
Article Data:	9

Formula:	C₁₈H₁₅ClN₂O₄
Molecular Weight:	358.781
Synonyms:	7-Chloro-1-(2-methyl-4-nitrobenzoyl)-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one;
EINECS:	1592732-453-0
Density:	1.387 g/cm³
Boiling Point:	573.345 °C at 760 mmHg
Flash Point:	300.548 °C
PSA:	83.20000
LogP:	4.76810

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Specification

With the CAS registry number 137982-91-3, the systematic name of 7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one is 7-chloro-1-(2-methyl-4-nitrobenzoyl)-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one. The product's category is Pharmaceutical Intermediates. In addition, its molecular formula is C₁₈H₁₅ClN₂O₄ and molecular weight is 358.78.

The other characteristics of 7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one can be summarized as: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 413.54; (6)ACD/BCF (pH 7.4): 413.54; (7)ACD/KOC (pH 5.5): 2597.2; (8)ACD/KOC (pH 7.4): 2597.2; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 83.2 Å²; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 92.64 cm³; (15)Molar Volume: 258.6 cm³; (16)Polarizability: 36.72×10^-24cm³; (17)Surface Tension: 58.6 dyne/cm; (18)Density: 1.387 g/cm³; (19)Flash Point: 300.5 °C; (20)Enthalpy of Vaporization: 85.93 kJ/mol; (21)Boiling Point: 573.3 °C at 760 mmHg; (22)Vapour Pressure: 3.75E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)c1ccc(c(C)c1)C(=O)N3CCCC(=O)c2cc(Cl)ccc23
(2)InChI: InChI=1/C18H15ClN2O4/c1-11-9-13(21(24)25)5-6-14(11)18(23)20-8-2-3-17(22)15-10-12(19)4-7-16(15)20/h4-7,9-10H,2-3,8H2,1H3
(3)InChIKey: NNCRQBJNAGEBDM-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C18H15ClN2O4/c1-11-9-13(21(24)25)5-6-14(11)18(23)20-8-2-3-17(22)15-10-12(19)4-7-16(15)20/h4-7,9-10H,2-3,8H2,1H3
(5)Std. InChIKey: NNCRQBJNAGEBDM-UHFFFAOYSA-N