[1-(2-methylpropyl)-1H-imidazol-5-yl]methanol

• ChemBase ID: 144059
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: CC(C)Cn1cncc1CO
• Canonical SMILES: OCc1cncn1CC(C)C
• InChI: InChI=1S/C8H14N2O/c1-7(2)4-10-6-9-3-8(10)5-11/h3,6-7,11H,4-5H2,1-2H3
• InChIKey: QHLQRYOQMUYPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylpropyl)-1H-imidazol-5-yl]methanol
• IUPAC Traditional name: [3-(2-methylpropyl)imidazol-4-yl]methanol
• Synonyms: (1-Isobutyl-1H-imidazol-5-yl)methanol; (1-isobutyl-1H-imidazol-5-yl)methanol

Database IDs

• CAS Number: 226930-88-7
• MDL Number: MFCD08060034
• PubChem SID: 162238276
• PubChem CID: 11686942

CALCULATED PROPERTIES

• Acid pKa: 14.429381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.026485415
• LogD (pH = 7.4): 0.45020664
• Log P: 0.47540638
• Molar Refractivity: 44.3471 cm^3
• Polarizability: 16.884449 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H14N2O

DETAILS

Sigma Aldrich - CBR00129

Other Notes
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Legal Information
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