(trimethyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 59487
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1c(n(c(c1C)C)C)CO
• Canonical SMILES: OCc1nc(c(n1C)C)C
• InChI: InChI=1S/C7H12N2O/c1-5-6(2)9(3)7(4-10)8-5/h10H,4H2,1-3H3
• InChIKey: URGOUROOMPQDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trimethyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (trimethylimidazol-2-yl)methanol
• Synonyms: (1,4,5-Trimethyl-1H-imidazol-2-yl)methanol; (1,4,5-Trimethyl-1H-imidazol-2-yl)methanol

Database IDs

• CAS Number: 185910-13-8
• MDL Number: MFCD08060879
• PubChem SID: 162064250
• PubChem CID: 23555772

CALCULATED PROPERTIES

• Acid pKa: 14.05189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.965457
• LogD (pH = 7.4): -0.3075316
• Log P: -0.28479996
• Molar Refractivity: 39.7936 cm^3
• Polarizability: 14.897174 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H12N2O

DETAILS

Sigma Aldrich - CBR00045

Other Notes
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Legal Information
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