(1,4-dimethyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 815561
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: C(O)c1n(cc(n1)C)C
• Canonical SMILES: Cn1cc(nc1CO)C
• InChI: InChI=1S/C6H10N2O/c1-5-3-8(2)6(4-9)7-5/h3,9H,4H2,1-2H3
• InChIKey: PUSRNHMKIQVRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dimethyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (1,4-dimethylimidazol-2-yl)methanol
• Synonyms: (1,4-dimethyl-1H-imidazol-2-yl)methanol

Database IDs

• CAS Number: 59608-81-0

CALCULATED PROPERTIES

• Acid pKa: 14.010103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85172963
• LogD (pH = 7.4): -0.49186346
• Log P: -0.4843613
• Molar Refractivity: 34.6439 cm^3
• Polarizability: 13.138395 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%