CAS No.63808-36-6,(S)-1-N-CBZ-2-CYANO-PYRROLIDINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	63808-36-6
Name:	(S)-1-N-CBZ-2-CYANO-PYRROLIDINE
Article Data:	21

Formula:	C₁₃H₁₄N₂O₂
Molecular Weight:	230.266
Synonyms:	1-Pyrrolidinecarboxylicacid, 2-cyano-, phenylmethyl ester, (S)-;(S)-1-(Benzyloxycarbonyl)pyrrolidine-2-carbonitrile;(S)-2-Cyanopyrrolidine-1-carboxylic acid benzyl ester;Benzyl(S)-2-cyanopyrrolidine-1-carboxylate;
Density:	1.208 g/cm³
Melting Point:	37-39 °C
Boiling Point:	403.618 °C at 760 mmHg
Flash Point:	197.902 °C
PSA:	53.33000
LogP:	2.24908

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Specification

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