2-(propan-2-yl)-1H-imidazole-4-carboxylic acid hydrochloride

• ChemBase ID: 273738
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: c1(nc([nH]c1)C(C)C)C(=O)O.Cl
• Canonical SMILES: CC(c1[nH]cc(n1)C(=O)O)C.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c1-4(2)6-8-3-5(9-6)7(10)11;/h3-4H,1-2H3,(H,8,9)(H,10,11);1H
• InChIKey: PQTLZSXXKXMOSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838690
• PubChem SID: 164329648
• PubChem CID: 54592917

CALCULATED PROPERTIES

• Acid pKa: 1.2718315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5375413
• LogD (pH = 7.4): -1.4408169
• Log P: -0.49127448
• Molar Refractivity: 39.5391 cm^3
• Polarizability: 14.98232 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%