1-(butan-2-yl)-1H-imidazole

• ChemBase ID: 237433
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: n1(cncc1)C(CC)C
• Canonical SMILES: CCC(n1cncc1)C
• InChI: InChI=1S/C7H12N2/c1-3-7(2)9-5-4-8-6-9/h4-7H,3H2,1-2H3
• InChIKey: GYKNBGLKLKMMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(sec-butyl)imidazole
• Synonyms: 1-(butan-2-yl)-1H-imidazole

Database IDs

• MDL Number: MFCD06421461
• PubChem SID: 164293343
• PubChem CID: 12415615

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84462565
• LogD (pH = 7.4): 1.3091569
• Log P: 1.3743572
• Molar Refractivity: 37.6009 cm^3
• Polarizability: 14.426732 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%