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

• ChemBase ID: 307052
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1cn(cc1)CCCO
• Canonical SMILES: OCCCn1cncc1
• InChI: InChI=1S/C6H10N2O/c9-5-1-3-8-4-2-7-6-8/h2,4,6,9H,1,3,5H2
• InChIKey: RYZVYLGJZFNBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51390-23-9
• MDL Number: MFCD03727256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0844957
• LogD (pH = 7.4): -0.6203198
• Log P: -0.5516904
• Molar Refractivity: 35.0672 cm^3
• Polarizability: 13.215397 Å^3
• Polar Surface Area: 38.05 Å^2