2-cyclopropyl-1H-imidazole-4-carboxylic acid hydrochloride

• ChemBase ID: 237513
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(nc([nH]c1)C1CC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1c[nH]c(n1)C1CC1.Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c10-7(11)5-3-8-6(9-5)4-1-2-4;/h3-4H,1-2H2,(H,8,9)(H,10,11);1H
• InChIKey: OQCWJJSTVWOOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1H-imidazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-cyclopropyl-1H-imidazole-4-carboxylic acid hydrochloride
• Synonyms: 2-cyclopropyl-1H-imidazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22369968
• PubChem SID: 164293423
• PubChem CID: 71755947

CALCULATED PROPERTIES

• Acid pKa: 1.27201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0053735
• LogD (pH = 7.4): -1.9450854
• Log P: -0.9533097
• Molar Refractivity: 37.7369 cm^3
• Polarizability: 14.2758255 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%