L-Histidine,N-benzoyl-, methyl ester supplier

Name
BZ-HIS-OME
EINECS
CAS No. 3005-62-7
Article Data5
CAS DataBase
Density 1.268 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₅N₃O₃
Boiling Point 601.7 °C at 760 mmHg
Molecular Weight 273.291
Flash Point 317.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Histidine,N-benzoyl-, methyl ester, L- (6CI,7CI,8CI);Benzoyl-L-histidine methyl ester;N-Benzoyl-L-histidine methyl ester;N-Benzoylhistidine methyl ester;NSC164028;Na-Benzoylhistidine methyl ester;methyl N-benzoylhistidinate;
PSA 84.08000
LogP 1.31470

L-Histidine,N-benzoyl-, methyl ester Specification

The L-Histidine,N-benzoyl-, methyl ester, with the CAS registry number 3005-62-7, has the systematic name of methyl N-benzoylhistidinate. It belongs to the product categories of Amino Acid Derivatives and Amino Acids. And the molecular formula of the chemical is C₁₄H₁₅N₃O₃.

The characteristics of L-Histidine,N-benzoyl-, methyl ester are as followings: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.32; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.84; (7)ACD/KOC (pH 7.4): 31.75; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 64.43 Å²; (12)Index of Refraction: 1.588; (13)Molar Refractivity: 72.51 cm³; (14)Molar Volume: 215.4 cm³; (15)Polarizability: 28.74×10^-24cm³; (16)Surface Tension: 55.4 dyne/cm; (17)Density: 1.268 g/cm³; (18)Flash Point: 317.7 °C; (19)Enthalpy of Vaporization: 89.53 kJ/mol; (20)Boiling Point: 601.7 °C at 760 mmHg; (21)Vapour Pressure: 1.97E-14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C(NC(=O)c1ccccc1)Cc2cncn2
(2)InChI: InChI=1/C14H15N3O3/c1-20-14(19)12(7-11-8-15-9-16-11)17-13(18)10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3,(H,15,16)(H,17,18)
(3)InChIKey: POUMRJPRROOAGQ-UHFFFAOYAN

Product Name

BZ-HIS-OME

L-Histidine,N-benzoyl-, methyl ester Specification

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