2-(2-methylpropyl)-1H-imidazole-4-carboxylic acid hydrochloride

• ChemBase ID: 285715
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: c1(nc([nH]c1)CC(C)C)C(=O)O.Cl
• Canonical SMILES: CC(Cc1[nH]cc(n1)C(=O)O)C.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-5(2)3-7-9-4-6(10-7)8(11)12;/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12);1H
• InChIKey: LQMZBYATUKNSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1H-imidazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(2-methylpropyl)-1H-imidazole-4-carboxylic acid hydrochloride
• Synonyms: 2-(2-methylpropyl)-1H-imidazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD21602614
• PubChem SID: 180671246
• PubChem CID: 73994753

CALCULATED PROPERTIES

• Acid pKa: 1.2720011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34399617
• LogD (pH = 7.4): -1.1961222
• Log P: -0.30468017
• Molar Refractivity: 44.1142 cm^3
• Polarizability: 16.80909 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%