CAS No.196613-57-7,1-Boc-hexahydro-1H-azepin-4-amine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	196613-57-7
Name:	1-Boc-hexahydro-1H-azepin-4-amine
Article Data:	6

Formula:	C₁₁H₂₂N₂O₂
Molecular Weight:	214.308
Synonyms:	tert-Butyl 4-aminoazepane-1-carboxylate;tert-Butyl-4-aminoazepan-1-carboxylat;
EINECS:	200-110-4
Density:	1.02 g/cm³
Boiling Point:	296.503 °C at 760 mmHg
Flash Point:	133.121 °C
PSA:	55.56000
LogP:	2.37290

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Specification

The 1-Boc-hexahydro-1H-azepin-4-amine with cas registry number of 196613-57-7, belongs to the following product categories: pharmacetical. It has the systematic name of tert-butyl 4-aminoazepane-1-carboxylate. And it is also 1H-Azepine-1-carboxylic acid, 4-aminohexahydro-, 1,1-dimethylethyl ester.

Physical properties about this chemical are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 55.56 Å²; (11)Index of Refraction: 1.479; (12)Molar Refractivity: 59.605 cm3; (13)Molar Volume: 210.007 cm³; (14)Polarizability: 23.629×10^-24cm³; (15)Surface Tension: 36.692 dyne/cm; (16)Enthalpy of Vaporization: 53.629 kJ/mol; (17)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCCC(CC1)N;
(2)InChI: InChI=1/C11H22N2O2/c1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h9H,4-8,12H2,1-3H3;
(3)InChIKey: YCOKHOLOSGJEGL-UHFFFAOYAH;
(4)Std. InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h9H,4-8,12H2,1-3H3;
(5)Std. InChIKey: YCOKHOLOSGJEGL-UHFFFAOYSA-N