2,4-dichloro-6-methylpyrimidine-5-carbaldehyde

• ChemBase ID: 292366
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: Cc1nc(Cl)nc(Cl)c1C=O
• Canonical SMILES: O=Cc1c(C)nc(nc1Cl)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c1-3-4(2-11)5(7)10-6(8)9-3/h2H,1H3
• InChIKey: PVKFWQVCQOEHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2,4-dichloro-6-methylpyrimidine-5-carbaldehyde
• Synonyms: 2,4-Dichloro-6-methylpyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 933686-24-9
• PubChem SID: 180677897
• PubChem CID: 22647852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6263801
• LogD (pH = 7.4): 1.6263802
• Log P: 1.6263802
• Molar Refractivity: 45.2625 cm^3
• Polarizability: 16.31822 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%