2-(2-methyl-1H-imidazol-1-yl)propan-1-ol

• ChemBase ID: 308301
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(c(ncc1)C)C(CO)C
• Canonical SMILES: CC(n1ccnc1C)CO
• InChI: InChI=1S/C7H12N2O/c1-6(5-10)9-4-3-8-7(9)2/h3-4,6,10H,5H2,1-2H3
• InChIKey: SZDCMPPNMYJCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)propan-1-ol
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)propan-1-ol
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)-1-propanol

Database IDs

• CAS Number: 97801-05-3
• MDL Number: MFCD09971301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0793161
• LogD (pH = 7.4): -0.30080077
• Log P: -0.0720104
• Molar Refractivity: 39.0613 cm^3
• Polarizability: 14.974971 Å^3
• Polar Surface Area: 38.05 Å^2