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

• ChemBase ID: 308673
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(cncc1)C(CO)C
• Canonical SMILES: OCC(n1cncc1)C
• InChI: InChI=1S/C6H10N2O/c1-6(4-9)8-3-2-7-5-8/h2-3,5-6,9H,4H2,1H3
• InChIKey: ZEMKCDHZMTZUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 191725-72-1
• MDL Number: MFCD12198461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7226187
• LogD (pH = 7.4): -0.25801244
• Log P: -0.19507512
• Molar Refractivity: 34.6206 cm^3
• Polarizability: 13.215033 Å^3
• Polar Surface Area: 38.05 Å^2