2-[(4,4,4-2H3)butyl]-5-chloro-1H-imidazole-4-carbaldehyde

• ChemBase ID: 163255
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: c1(nc(c([nH]1)Cl)C=O)CCCC
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)C=O
• InChI: InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: JLVIHQCWASNXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,4,4-^2H₃)butyl]-5-chloro-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 2-[(4,4,4-^2H₃)butyl]-5-chloro-1H-imidazole-4-carbaldehyde
• Synonyms: 2-Butyl-d3-5-chloro-1H-imidazole-4-carboxaldehyde; 2-Butyl-d3-4-chloro-5-formylimidazole; 2-Butyl-d3-4-chloroimidazole-5-carboxaldehyde; 2-Butyl-d3-5-formyl-4-chloroimidazole; 2-Butyl-d3-4-chloro-1H-imidazole-5-carboxaldehyde

Database IDs

• PubChem SID: 162257390
• PubChem CID: 46780933

CALCULATED PROPERTIES

• Acid pKa: 8.879006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2490907
• LogD (pH = 7.4): 2.2608812
• Log P: 2.2736144
• Molar Refractivity: 48.2871 cm^3
• Polarizability: 18.289589 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; N,N-Dimethyformamide
• Apperance: Yellow Solid