CAS No.83621-33-4,N-CBZ-HEXAHYDRO-1H-AZEPIN-4-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83621-33-4
Name:	N-CBZ-HEXAHYDRO-1H-AZEPIN-4-ONE
Article Data:	10

Formula:	C₁₄H₁₇NO₃
Molecular Weight:	247.294
Synonyms:	Benzyl4-oxo-1-azepanecarboxylate;benzyl 4-oxoazepane-1-carboxylate;1H-Azepine-1-carboxylic acid, hexahydro-4-oxo-, phenylmethyl ester;N-Cbz-hexahydro-1H-azepin-4-one;
Density:	1.177 g/cm³
Boiling Point:	398.18 °C at 760 mmHg
Flash Point:	194.612 °C
Hazard Symbols:	Xi
Risk Codes:	52
PSA:	46.61000
LogP:	2.31610

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Specification

The 1H-Azepine-1-carboxylicacid, hexahydro-4-oxo-, phenylmethyl ester, with the CAS registry number 83621-33-4, has the systematic name and IUPAC name of benzyl 4-oxoazepane-1-carboxylate. It belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C₁₄H₁₇NO₃.

The characteristics of 1H-Azepine-1-carboxylicacid, hexahydro-4-oxo-, phenylmethyl ester are as followings: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.627; (4)ACD/LogD (pH 7.4): 1.627; (5)ACD/BCF (pH 5.5): 10.152; (6)ACD/BCF (pH 7.4): 10.152; (7)ACD/KOC (pH 5.5): 182.858; (8)ACD/KOC (pH 7.4): 182.858; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 66.805 cm³; (15)Molar Volume: 210.067 cm³; (16)Polarizability: 26.484×10^-24cm³; (17)Surface Tension: 47.574 dyne/cm; (18)Density: 1.177 g/cm³; (19)Flash Point: 194.612 °C; (20)Enthalpy of Vaporization: 64.872 kJ/mol; (21)Boiling Point: 398.18 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ccc(cc1)COC(=O)N2CCCC(=O)CC2
(2)InChI: InChI=1/C14H17NO3/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
(3)InChIKey: ORJQXZSDLARZBC-UHFFFAOYAK