6-chloro-2-phenylpyrimidine-4-carbaldehyde

• ChemBase ID: 803735
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c1c(nc(nc1Cl)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C11H7ClN2O/c12-10-6-9(7-15)13-11(14-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: JYCMUHIQTRECBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-phenylpyrimidine-4-carbaldehyde
• IUPAC Traditional name: 6-chloro-2-phenylpyrimidine-4-carbaldehyde
• Synonyms: 6-CHLORO-2-PHENYLPYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7378542
• LogD (pH = 7.4): 3.7378566
• Log P: 3.7378566
• Molar Refractivity: 70.1983 cm^3
• Polarizability: 22.652613 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%