6-chloro-2-methylpyrimidine-4-carbaldehyde

• ChemBase ID: 803734
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1c(nc(nc1Cl)C)C=O
• Canonical SMILES: O=Cc1cc(Cl)nc(n1)C
• InChI: InChI=1S/C6H5ClN2O/c1-4-8-5(3-10)2-6(7)9-4/h2-3H,1H3
• InChIKey: WRFKYSPBAWAJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylpyrimidine-4-carbaldehyde
• IUPAC Traditional name: 6-chloro-2-methylpyrimidine-4-carbaldehyde
• Synonyms: 6-CHLORO-2-METHYLPYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8945028
• LogD (pH = 7.4): 1.8945168
• Log P: 1.8945171
• Molar Refractivity: 39.4116 cm^3
• Polarizability: 14.224133 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%