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

• ChemBase ID: 66674
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: C(O)(c1ncc[nH]1)C
• Canonical SMILES: CC(c1ncc[nH]1)O
• InChI: InChI=1S/C5H8N2O/c1-4(8)5-6-2-3-7-5/h2-4,8H,1H3,(H,6,7)
• InChIKey: SQFWQHCKCDSOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17334-08-6
• PubChem SID: 162032411
• PubChem CID: 15055958

CALCULATED PROPERTIES

• Acid pKa: 12.245458
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7179643
• LogD (pH = 7.4): -0.28226745
• Log P: -0.2706433
• Molar Refractivity: 29.6496 cm^3
• Polarizability: 11.457094 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%