2,7-dichloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 117670
• Molecular Formular: C9H4Cl2N2O2
• Molecular Mass: 243.04626
• Monoisotopic Mass: 241.96498274
• SMILES: n12c(=O)c(c(nc1ccc(c2)Cl)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)nc2n(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C9H4Cl2N2O2/c10-5-1-2-7-12-8(11)6(4-14)9(15)13(7)3-5/h1-4H
• InChIKey: BPYQQCWIDZYFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2,7-dichloro-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2,7-dichloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD16653255
• PubChem SID: 162089733
• PubChem CID: 45496658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1446007
• LogD (pH = 7.4): 1.1446007
• Log P: 1.1446007
• Molar Refractivity: 67.6444 cm^3
• Polarizability: 20.995766 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.606

Product Information

• Purity: 95+%