Carbamic acid,[(5S)-5,6-diamino-6-oxohexyl]-, phenylmethyl ester, monohydrochloride (9CI) supplier

Name
benzyl (S)-(5,6-diamino-6-oxohexyl)carbamate monohydrochloride
EINECS 261-136-6
CAS No. 58117-53-6
Article Data2
CAS DataBase
Density
Solubility
Melting Point
Formula C₁₄H₂₂ClN₃O₃
Boiling Point 527.1 °C at 760 mmHg
Molecular Weight 315.8
Flash Point 272.6 °C
Transport Information
Appearance White to off-white powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Carbamicacid, (5,6-diamino-6-oxohexyl)-, phenylmethyl ester, monohydrochloride, (S)-;H-Lys(Z)-NH2.HCl;N-a-Z-L-lysineamidehydrochloride;N-α-Z-L-lysine amide hydrochloride;
PSA
LogP

Carbamic acid,[(5S)-5,6-diamino-6-oxohexyl]-, phenylmethyl ester, monohydrochloride (9CI) Specification

The Carbamic acid,[(5S)-5,6-diamino-6-oxohexyl]-, phenylmethyl ester, monohydrochloride (9CI) with the CAS number 58117-53-6 is also called Carbamicacid, (5,6-diamino-6-oxohexyl)-, phenylmethyl ester, monohydrochloride, (S)-. The IUPAC name is benzyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate hydrochloride. Its molecular formula is C₁₄H₂₂ClN₃O₃. The EINECS registry number is 261-136-6. The product category is Amino Acids and Derivatives. This chemical should be stored at 0-5°C.

The properties of the Carbamic acid,[(5S)-5,6-diamino-6-oxohexyl]-, phenylmethyl ester, monohydrochloride (9CI) are: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.78; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 12.45; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 53.09 Å²; (13)Enthalpy of Vaporization: 80.16 kJ/mol; (14)Vapour Pressure: 3.36×10^-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(N)[C@@H](N)CCCCNC(=O)OCc1ccccc1
(2)InChI: InChI=1/C14H21N3O3.ClH/c15-12(13(16)18)8-4-5-9-17-14(19)20-10-11-6-2-1-3-7-11;/h1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19);1H/t12-;/m0./s1
(3)InChIKey: QSRGTPRDCDSKAY-YDALLXLXBY

Product Name

benzyl (S)-(5,6-diamino-6-oxohexyl)carbamate monohydrochloride

Carbamic acid,[(5S)-5,6-diamino-6-oxohexyl]-, phenylmethyl ester, monohydrochloride (9CI) Specification

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