N'-Methyl-L-histidine methyl ester supplier

Name
N'-Methyl-L-histidine methyl ester
EINECS
CAS No. 57519-09-2
Article Data4
CAS DataBase
Density 1.24 g/cm³
Solubility
Melting Point
Formula C₈H₁₃N₃O₂
Boiling Point 347.2 °C at 760 mmHg
Molecular Weight 183.21
Flash Point 163.8 °C
Transport Information
Appearance
Safety
Risk Codes R11
Molecular Structure
Hazard Symbols F
Synonyms H-His(Nτ-Me)-OMe.2HCl;H-His(Nτ-Me)-OMe·2HCl;Histidine,1-methyl-, methyl ester (7CI);
PSA 70.14000
LogP 0.96520

N'-Methyl-L-histidine methyl ester Specification

The L-Histidine, 1-methyl-,methyl ester, with the CAS registry number 57519-09-2, is also known as H-His(Nim-Me)-OMe and 1-Methyl-L-histidine methyl ester. It belongs to the product categories of Histidine [His, H]; Amino Acids and Derivatives; Amino Hydrochloride. This chemical's molecular formula is C₈H₁₃N₃O₂ and molecular weight is 183.21. What's more, its systematic name is called Methyl 1-methyl-L-histidinate.

Physical properties about L-Histidine, 1-methyl-,methyl ester are: (1) ACD/LogP: -1.16; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -2.61; (4) ACD/LogD (pH 7.4): -1.27; (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): 4.34; (9) #H bond acceptors: 5; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 47.36 Å²; (13) Index of Refraction: 1.561; (14) Molar Refractivity: 47.65 cm³; (15) Molar Volume: 147.1 cm³; (16) Polarizability: 18.89×10^-24cm³; (17) Surface Tension: 44.1 dyne/cm; (18) Density: 1.24 g/cm³; (19) Flash Point: 163.8 °C; (20) Enthalpy of Vaporization: 59.14 kJ/mol; (21) Boiling Point: 347.2 °C at 760 mmHg; (22) Vapour Pressure: 5.48E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)[C@@H](N)Cc1ncn(c1)C
(2) InChI: InChI=1/C8H13N3O2/c1-11-4-6(10-5-11)3-7(9)8(12)13-2/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1
(3) InChIKey: PQEAVIKJSKOOHN-ZETCQYMHBK

Product Name

N'-Methyl-L-histidine methyl ester

N'-Methyl-L-histidine methyl ester Specification

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