5-methyl-1H-imidazol-2-ol

• ChemBase ID: 804024
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: [nH]1c(ncc1C)O
• Canonical SMILES: Cc1cnc([nH]1)O
• InChI: InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7)
• InChIKey: MCSCIFLXNFLCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-imidazol-2-ol
• IUPAC Traditional name: 4-methyl-3H-imidazol-2-ol
• Synonyms: 5-METHYL-1H-IMIDAZOL-2-OL

Database IDs

• CAS Number: 1192-34-3

CALCULATED PROPERTIES

• Acid pKa: 11.129208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.34468657
• LogD (pH = 7.4): 0.43365207
• Log P: 0.4350218
• Molar Refractivity: 25.6167 cm^3
• Polarizability: 9.549511 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%