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

• ChemBase ID: 796513
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: C(Cc1[nH]ccn1)O
• Canonical SMILES: OCCc1ncc[nH]1
• InChI: InChI=1S/C5H8N2O/c8-4-1-5-6-2-3-7-5/h2-3,8H,1,4H2,(H,6,7)
• InChIKey: JEUPWQVILXWUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51036-79-4

CALCULATED PROPERTIES

• Acid pKa: 13.529146
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5820276
• LogD (pH = 7.4): -0.7729785
• Log P: -0.60239476
• Molar Refractivity: 29.8551 cm^3
• Polarizability: 11.384908 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%