[1-(propan-2-yl)-1H-imidazol-2-yl]methanol

• ChemBase ID: 260729
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(c(ncc1)CO)C(C)C
• Canonical SMILES: OCc1nccn1C(C)C
• InChI: InChI=1S/C7H12N2O/c1-6(2)9-4-3-8-7(9)5-10/h3-4,6,10H,5H2,1-2H3
• InChIKey: KPVALOXOWYHUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1H-imidazol-2-yl]methanol
• IUPAC Traditional name: (1-isopropylimidazol-2-yl)methanol
• Synonyms: [1-(propan-2-yl)-1H-imidazol-2-yl]methanol; (1-isopropyl-1H-imidazol-2-yl)methanol

Database IDs

• CAS Number: 135205-82-2
• MDL Number: MFCD11108594
• PubChem SID: 164316639
• PubChem CID: 10057583

CALCULATED PROPERTIES

• Acid pKa: 14.001271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22012116
• LogD (pH = 7.4): 0.14906259
• Log P: 0.15765153
• Molar Refractivity: 39.2198 cm^3
• Polarizability: 15.047526 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -0.213

Product Information

• Purity: 95%