(1-methyl-1H-imidazol-4-yl)methanol

• ChemBase ID: 101078
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1c(cn(c1)C)CO
• Canonical SMILES: Cn1cc(nc1)CO
• InChI: InChI=1S/C5H8N2O/c1-7-2-5(3-8)6-4-7/h2,4,8H,3H2,1H3
• InChIKey: NLEAEGDBKRBJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-4-yl)methanol
• IUPAC Traditional name: (1-methylimidazol-4-yl)methanol
• Synonyms: (1-methyl-1H-imidazol-4-yl)methanol

Database IDs

• CAS Number: 17289-25-7
• MDL Number: MFCD06738905
• PubChem SID: 162088828
• PubChem CID: 7060524

CALCULATED PROPERTIES

• Acid pKa: 14.2397175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0413473
• LogD (pH = 7.4): -0.618496
• Log P: -0.60742605
• Molar Refractivity: 30.2032 cm^3
• Polarizability: 11.37842 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.53

Product Information

• Purity: 95%; 95+%; 97%; 98%