Methyl N-acetyl-L-histidinate supplier

Name
AC-HIS-OME
EINECS
CAS No. 36097-48-0
Article Data12
CAS DataBase
Density 1.245 g/cm³
Solubility
Melting Point
Formula C₉H₁₃N₃O₃
Boiling Point 508.5 °C at 760 mmHg
Molecular Weight 211.22
Flash Point 261.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Histidine, N-acetyl-, methyl ester (7CI);N-Acetyl-L-histidine methyl ester;NSC 232063;Acetyl-L-histidine methyl ester;Methyl 2-(acetylamino)-3-(1H-imidazol-5-yl)propanoate;N-Acetylhistidine, methyl ester;
PSA 84.08000
LogP 0.02080

Methyl N-acetyl-L-histidinate Specification

The L-Histidine, N-acetyl-, methyl ester, with the CAS registry number 36097-48-0, has the systematic name of methyl N-acetylhistidinate. It is also called methyl 2-acetamido-3-(1H-imidazol-5-yl)propanoate. And the molecular formula of the chemical is C₉H₁₃N₃O₃.

The characteristics of L-Histidine, N-acetyl-, methyl ester are as followings: (1)ACD/LogP: -1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 3.82; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 64.43 Å²; (11)Index of Refraction: 1.527; (12)Molar Refractivity: 52.21 cm³; (13)Molar Volume: 169.6 cm³; (14)Polarizability: 20.7×10^-24cm³; (15)Surface Tension: 50.3 dyne/cm; (16)Density: 1.245 g/cm³; (17)Flash Point: 261.4 °C; (18)Enthalpy of Vaporization: 77.89 kJ/mol; (19)Boiling Point: 508.5 °C at 760 mmHg; (20)Vapour Pressure: 1.84E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C(NC(=O)C)Cc1cncn1
(2)InChI: InChI=1/C9H13N3O3/c1-6(13)12-8(9(14)15-2)3-7-4-10-5-11-7/h4-5,8H,3H2,1-2H3,(H,10,11)(H,12,13)
(3)InChIKey: FWHBBEZPJALIIF-UHFFFAOYAC

Product Name

AC-HIS-OME

Methyl N-acetyl-L-histidinate Specification

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