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N-Benzyl-L-Proline

  • Name N-Benzyl-L-Proline
  • EINECSN/A
  • CAS No. 31795-93-4
  • Density1.205 g/cm3
  • PSA40.54000
  • LogP1.67350
  • SolubilityN/A
  • Melting Point168-171oC
  • FormulaC12H15NO2
  • Boiling Point343.1 °C at 760 mmHg
  • Molecular Weight205.257
  • Flash Point161.3 °C
  • Transport InformationN/A
  • Appearancewhite solid
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 31795-93-4 (N-Benzyl-L-Proline)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data29

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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