CAS No.82032-43-7,5-(HYDROXYMETHYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	82032-43-7
Name:	5-(HYDROXYMETHYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER

Formula:	C₆H₈N₂O₃
Molecular Weight:	156.141
Synonyms:	methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate;1H-imidazole-4-carboxylic acid, 5-(hydroxymethyl)-, methyl ester;
Density:	1.385 g/cm³
Melting Point:	173 °C
Boiling Point:	459.1 °C at 760 mmHg
Flash Point:	231.4 °C
PSA:	75.21000
LogP:	-0.31140

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Specification

The 5-Hydroxymethyl-1H-imidazole-4-carboxylic acid methyl ester, with the CAS registry number 82032-43-7, has the systematic name of methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate. And the molecular formula of this chemical is C₆H₈N₂O₃.

The physical properties of 5-Hydroxymethyl-1H-imidazole-4-carboxylic acid methyl ester are as following: (1)ACD/LogP: -1.12; (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): 5.82; (6)ACD/KOC (pH 7.4): 5.84; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 53.35 Å²; (11)Index of Refraction: 1.57; (12)Molar Refractivity: 37 cm³; (13)Molar Volume: 112.6 cm³; (14)Polarizability: 14.66×10^-24cm³; (15)Surface Tension: 64.5 dyne/cm; (16)Density: 1.385 g/cm³; (17)Flash Point: 231.4 °C; (18)Enthalpy of Vaporization: 75.81 kJ/mol; (19)Boiling Point: 459.1 °C at 760 mmHg; (20)Vapour Pressure: 3.19E-09 mmHg at 25°C.

Preparation of 5-Hydroxymethyl-1H-imidazole-4-carboxylic acid methyl ester: This chemical can be prepared by methyl 4-hydroxymethyl-1-triphenylmethylimidazole-5-carboxylate, and the other product is methyl 4(5)-hydroxymethylimidazole-5(4)-carboxylate. The reaction will need solvents ethanol and acetic acid. The reaction time is 45 minutes with heating, and the yield is about 90%.

5-Hydroxymethyl-1H-imidazole-4-carboxylic acid methyl ester can be prepared by methyl 4-hydroxymethyl-1-triphenylmethylimidazole-5-carboxylate, and the other product is methyl 4(5)-hydroxymethylimidazole-5(4)-carboxylate

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ncnc1CO
(2)InChI: InChI=1/C6H8N2O3/c1-11-6(10)5-4(2-9)7-3-8-5/h3,9H,2H2,1H3,(H,7,8)
(3)InChIKey: RRNBWPNDHRAYBV-UHFFFAOYAU