The 1-Pyrrolidinecarboxylicacid, 2-cyano-, phenylmethyl ester, (2S)-, with the CAS registry number 63808-36-6, is also known as (S)-2-Cyano-pyrrolidine-1-carboxylic acid benzyl ester. This chemical's molecular formula is C13H14N2O2 and molecular weight is 230.266. Its systematic name is called benzyl (2S)-2-cyanopyrrolidine-1-carboxylate.
Physical properties of 1-Pyrrolidinecarboxylicacid, 2-cyano-, phenylmethyl ester, (2S)-: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 85; (8)ACD/KOC (pH 7.4): 85; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 62.782 cm3; (14)Molar Volume: 190.557 cm3; (15)Surface Tension: 52.847 dyne/cm; (16)Density: 1.208 g/cm3; (17)Flash Point: 197.902 °C; (18)Enthalpy of Vaporization: 65.494 kJ/mol; (19)Boiling Point: 403.618 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#C[C@H]2N(C(=O)OCc1ccccc1)CCC2
(2)InChI: InChI=1/C13H14N2O2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-8,10H2/t12-/m0/s1
(3)InChIKey: AUVGQGIWVNDVSL-LBPRGKRZBM
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View