2-butyl-1H-imidazole-4-carbaldehyde

• ChemBase ID: 82157
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1c(CCCC)[nH]cc1C=O
• Canonical SMILES: CCCCc1nc(c[nH]1)C=O
• InChI: InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)
• InChIKey: PTHGVOCFAZSNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1H-imidazole-4-carbaldehyde; 2-butyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-butyl-1H-imidazole-4-carbaldehyde; 2-butyl-3H-imidazole-4-carbaldehyde
• Synonyms: 2-Butyl-4-formylimidazole; 2-Butylimidazole-4-carboxaldehyde; 2-butyl-1H-imidazole-4-carbaldehyde; 2-BUTYL-1H-IMIDAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 68282-49-5
• MDL Number: MFCD01075030
• PubChem SID: 162069276
• PubChem CID: 2735671

CALCULATED PROPERTIES

• Acid pKa: 10.238633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8005231
• LogD (pH = 7.4): 1.1900073
• Log P: 1.2000172
• Molar Refractivity: 43.7439 cm^3
• Polarizability: 16.334314 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%