3-(2-methyl-1H-imidazol-1-yl)propan-1-ol

• ChemBase ID: 307662
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(c(ncc1)C)CCCO
• Canonical SMILES: Cc1nccn1CCCO
• InChI: InChI=1S/C7H12N2O/c1-7-8-3-5-9(7)4-2-6-10/h3,5,10H,2,4,6H2,1H3
• InChIKey: YAWYZRXSWDINCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)propan-1-ol
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)-1-propanol

Database IDs

• CAS Number: 22159-27-9
• MDL Number: MFCD12186756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4414722
• LogD (pH = 7.4): -0.6734977
• Log P: -0.42862567
• Molar Refractivity: 39.5079 cm^3
• Polarizability: 14.9753275 Å^3
• Polar Surface Area: 38.05 Å^2