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199330-56-8

Basic Information
CAS No.: 199330-56-8
Name: 1-Tert-butoxycarbonylamino-cycloheptanecarboxylic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 199330-56-8 (1-Tert-butoxycarbonylamino-cycloheptanecarboxylic acid)
Formula: C13H23NO4
Molecular Weight: 257.33
Synonyms: Boc-1-amino-cycloheptane carboxylic acid;cycloheptanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-;1-{[(tert-butoxy)carbonyl]amino}cycloheptane-1-carboxylic acid;1-Aminocycloheptanecarboxylic acid, N-BOC protected;
Density: 1.11 g/cm3
Boiling Point: 405.6 °C at 760 mmHg
Flash Point: 199.1 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 75.63000
LogP: 3.07960
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Specification

The CAS register number of 1-Tert-butoxycarbonylamino-cycloheptanecarboxylic acid is 199330-56-8. It also can be called as 1-Aminocycloheptanecarboxylic acid, N-BOC protected and the IUPAC name about this chemical is 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid. The molecular formula about this chemical is C13H23NO4 and the molecular weight is 257.33. It belongs to the Pharmacetical.

Physical properties about 1-Tert-butoxycarbonylamino-cycloheptanecarboxylic acid are: (1)ACD/LogP: 2.85; (2)ACD/LogD (pH 5.5): 1.03; (3)ACD/LogD (pH 7.4): -0.58; (4)ACD/BCF (pH 5.5): 1.31; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12.79; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 55.84Å2; (12)Index of Refraction: 1.495; (13)Molar Refractivity: 67.36 cm3; (14)Molar Volume: 230.8 cm3; (15)Polarizability: 26.7x10-24cm3; (16)Surface Tension: 42.5 dyne/cm; (17)Flash Point: 199.1 °C; (18)Enthalpy of Vaporization: 72.12 kJ/mol; (19)Boiling Point: 405.6 °C at 760 mmHg; (20)Vapour Pressure: 1.03E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC1(C(=O)O)CCCCCC1
(2)InChI: InChI=1/C13H23NO4/c1-12(2,3)18-11(17)14-13(10(15)16)8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
(3)InChIKey: JCLYWYJWZJDMKY-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(10(15)16)8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
(5)Std. InChIKey: JCLYWYJWZJDMKY-UHFFFAOYSA-N