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

• ChemBase ID: 143747
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: Cc1nccn1CCO
• Canonical SMILES: Cc1nccn1CCO
• InChI: InChI=1S/C6H10N2O/c1-6-7-2-3-8(6)4-5-9/h2-3,9H,4-5H2,1H3
• InChIKey: JJWKKSUCSNDHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1615-15-2
• MDL Number: MFCD00209981
• PubChem SID: 162237964
• PubChem CID: 74169

CALCULATED PROPERTIES

• Acid pKa: 15.460738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4993107
• LogD (pH = 7.4): -0.7270642
• Log P: -0.4885854
• Molar Refractivity: 34.6425 cm^3
• Polarizability: 13.140121 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H10N2O

DETAILS

Sigma Aldrich - CBR00018

Other Notes
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