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1H-Imidazole-5-carboxylicacid, 2-methyl-4-(2-methylpropyl)-, methyl ester (1150617-77-8)

Identification
Name:1H-Imidazole-5-carboxylicacid, 2-methyl-4-(2-methylpropyl)-, methyl ester
Synonyms:1H-imidazole-5-carboxylic acid, 2-methyl-4-(2-methylpropyl)-, methyl ester;5-Isobutyl-2-methyl-3H-imidazole-4-carboxylic acid methyl ester;
CAS:1150617-77-8
Molecular Formula: C10H16 N2 O2
Molecular Weight: 196.25
Molecular Structure: (C10H16N2O2) 1H-imidazole-5-carboxylic acid, 2-methyl-4-(2-methylpropyl)-, methyl ester;5-Isobutyl-2-methyl-3H-im...
Properties
Density:1.082 g/cm3
Specification:

The Methyl 4-isobutyl-2-methyl-1H-imidazole-5-carboxylate, with the CAS registry number 1150617-77-8, is also called 1H-imidazole-5-carboxylic acid, 2-methyl-4-(2-methylpropyl)-, methyl ester. And the molecular formula of the chemical is C10H16N2O2.

The characteristics of Methyl 4-isobutyl-2-methyl-1H-imidazole-5-carboxylate are as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 6.75; (6)ACD/BCF (pH 7.4): 7.8; (7)ACD/KOC (pH 5.5): 131.03; (8)ACD/KOC (pH 7.4): 151.36; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.98 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 54.14 cm3; (15)Molar Volume: 181.3 cm3; (16)Polarizability: 21.46×10-24cm3; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.082 g/cm3; (19)Flash Point: 183.6 °C; (20)Enthalpy of Vaporization: 62.81 kJ/mol; (21)Boiling Point: 380 °C at 760 mmHg; (22)Vapour Pressure: 5.63E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1[nH]c(c(n1)CC(C)C)C(=O)OC
(2)InChI: InChI=1/C10H16N2O2/c1-6(2)5-8-9(10(13)14-4)12-7(3)11-8/h6H,5H2,1-4H3,(H,11,12)
(3)InChIKey: PUNKXLPHGNKGSN-UHFFFAOYAF

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