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N-Benzyl-L-Proline

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Name

N-Benzyl-L-Proline

EINECS N/A
CAS No. 31795-93-4 Density 1.205 g/cm3
PSA 40.54000 LogP 1.67350
Solubility N/A Melting Point 168-171oC
Formula C12H15NO2 Boiling Point 343.1 °C at 760 mmHg
Molecular Weight 205.257 Flash Point 161.3 °C
Transport Information N/A Appearance white solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 31795-93-4 (N-Benzyl-L-Proline) Hazard Symbols IrritantXi
Synonyms

N-Benzyl-S-proline;N-Benzyl-L-proline;5: PN: WO03037338 PAGE: 46 claimedprotein;56: PN:WO03037338 PAGE: 44 claimed protein;(S)-Benzylproline;(2S)-1-Benzylpyrrolidin-2-ylcarboxylic acid;Proline, 1-benzyl-, L- (8CI);Proline,1-benzyl- (6CI,7CI);1-benzylproline;1-benzylpyrrolidine-2-carboxylic acid;Proline, 1-(phenylmethyl)-;

 

N-Benzyl-L-Proline Specification

The L-Proline,1-(phenylmethyl)-, with the CAS registry number 31795-93-4, has the systematic name of 1-benzylproline. It is a kind of white solid, and belongs to the following product categories: Pharmacetical; Amino Acid Derivatives; Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Chiral Reagents. And the molecular formula of the chemical is C12H15NO2. What's more, it always used as a reagent for the synthesis of optically pure a-amino-acids.

The characteristics of L-Proline,1-(phenylmethyl)- are as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -1.15; (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): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 57.28 cm3; (15)Molar Volume: 170.3 cm3; (16)Polarizability: 22.71×10-24cm3; (17)Surface Tension: 53.6 dyne/cm; (18)Density: 1.205 g/cm3; (19)Flash Point: 161.3 °C; (20)Enthalpy of Vaporization: 61.94 kJ/mol; (21)Boiling Point: 343.1 °C at 760 mmHg; (22)Vapour Pressure: 2.76E-05 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C2N(Cc1ccccc1)CCC2
(2)InChI: InChI=1/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)
(3)InChIKey: XNROFTAJEGCDCT-UHFFFAOYAJ 

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