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L-Histidine,N,N-dimethyl-, methyl ester

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Name

L-Histidine,N,N-dimethyl-, methyl ester

EINECS
CAS No. 170227-64-2 Density 1.153 g/cm3
Solubility Melting Point
Formula C9H15N3O2 Boiling Point 368.2 °C at 760 mmHg
Molecular Weight 197.23 Flash Point 176.5 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 170227-64-2 (L-Histidine,N,N-dimethyl-, methyl ester) Hazard Symbols
Synonyms

(S)-Methyl 2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoate;Methyl N,N-dimethyl-L-histidinate;

 

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

The L-Histidine,N,N-dimethyl-, methyl ester, with the CAS registry number 170227-64-2, is also known as (S)-Methyl 2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoate. This chemical's molecular formula is C9H15N3O2 and molecular weight is 197.23. What's more, its systematic name is methyl N,N-dimethyl-L-histidinate. 

Physical properties of L-Histidine,N,N-dimethyl-, methyl ester are: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.34; (4)ACD/LogD (pH 7.4): -0.38; (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): 11.91; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 47.36 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 52.31 cm3; (15)Molar Volume: 170.9 cm3; (16)Polarizability: 20.73×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.153 g/cm3; (19)Flash Point: 176.5 °C; (20)Enthalpy of Vaporization: 61.48 kJ/mol; (21)Boiling Point: 368.2 °C at 760 mmHg; (22)Vapour Pressure: 1.29E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@@H](N(C)C)Cc1cncn1
(2)InChI: InChI=1S/C9H15N3O2/c1-12(2)8(9(13)14-3)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H,10,11)/t8-/m0/s1
(3)InChIKey: CDIYETQVUKDKFP-QMMMGPOBSA-N

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