2-butyl-1H-imidazol-4-ol

• ChemBase ID: 163440
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: c1(c[nH]c(n1)CCCC)O
• Canonical SMILES: CCCCc1nc(c[nH]1)O
• InChI: InChI=1S/C7H12N2O/c1-2-3-4-6-8-5-7(10)9-6/h5,10H,2-4H2,1H3,(H,8,9)
• InChIKey: IOGVQLMNLMKWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1H-imidazol-4-ol
• IUPAC Traditional name: 2-butyl-1H-imidazol-4-ol
• Synonyms: 2-Butyl-1H-imidazol-5-ol; 2-Butyl-5-hydroxy-1H-imidazole

Database IDs

• CAS Number: 1026802-97-0
• PubChem SID: 162257575
• PubChem CID: 11446377

CALCULATED PROPERTIES

• Acid pKa: 11.495948
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8485235
• LogD (pH = 7.4): 1.8582357
• Log P: 1.858406
• Molar Refractivity: 39.5768 cm^3
• Polarizability: 15.045009 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid