2-(1H-imidazol-5-yl)ethan-1-ol

• ChemBase ID: 68976
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: C(Cc1cnc[nH]1)O
• Canonical SMILES: OCCc1cnc[nH]1
• InChI: InChI=1S/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)
• InChIKey: HEEACTTWORLLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-5-yl)ethan-1-ol; 2-(1H-imidazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3H-imidazol-4-yl)ethanol; 2-(1H-imidazol-4-yl)ethanol
• Synonyms: Imidazolyl-4-ethanol

Database IDs

• CAS Number: 872-82-2
• MDL Number: MFCD00195671
• PubChem SID: 162034706
• PubChem CID: 3083655

CALCULATED PROPERTIES

• Acid pKa: 14.298819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4312333
• LogD (pH = 7.4): -0.6613638
• Log P: -0.5940893
• Molar Refractivity: 30.0059 cm^3
• Polarizability: 11.385828 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%