2-(1-methyl-1H-imidazol-2-yl)ethan-1-ol

• ChemBase ID: 239283
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: c1(n(ccn1)C)CCO
• Canonical SMILES: OCCc1nccn1C
• InChI: InChI=1S/C6H10N2O/c1-8-4-3-7-6(8)2-5-9/h3-4,9H,2,5H2,1H3
• InChIKey: KPPOELHCPSMOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-methylimidazol-2-yl)ethanol
• Synonyms: 2-(1-methyl-1H-imidazol-2-yl)ethan-1-ol; 2-(1-methyl-1H-imidazol-2-yl)ethanol

Database IDs

• CAS Number: 18994-70-2
• MDL Number: MFCD09926316
• PubChem SID: 164295193
• PubChem CID: 565964

CALCULATED PROPERTIES

• Acid pKa: 15.747877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3283716
• LogD (pH = 7.4): -0.5102406
• Log P: -0.37871873
• Molar Refractivity: 34.7518 cm^3
• Polarizability: 13.1392 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.052

Product Information

• Purity: 95%