2-amino-4-chloro-1-phenyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 266197
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1c(n(c(c1Cl)C=O)c1ccccc1)N
• Canonical SMILES: O=Cc1c(Cl)nc(n1c1ccccc1)N
• InChI: InChI=1S/C10H8ClN3O/c11-9-8(6-15)14(10(12)13-9)7-4-2-1-3-5-7/h1-6H,(H2,12,13)
• InChIKey: KUPFMGQMOAYLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-1-phenyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-amino-5-chloro-3-phenylimidazole-4-carbaldehyde
• Synonyms: 2-amino-4-chloro-1-phenyl-1H-imidazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD15209613
• PubChem SID: 164322107
• PubChem CID: 47002620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.664218
• LogD (pH = 7.4): 1.7149131
• Log P: 1.7156
• Molar Refractivity: 70.5077 cm^3
• Polarizability: 22.418232 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%