2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 113511
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: n12c(nc(c(c1=O)C=O)Cl)c(ccc2)C
• Canonical SMILES: O=Cc1c(Cl)nc2n(c1=O)cccc2C
• InChI: InChI=1S/C10H7ClN2O2/c1-6-3-2-4-13-9(6)12-8(11)7(5-14)10(13)15/h2-5H,1H3
• InChIKey: GRPNAYGQWRHKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-chloro-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• CAS Number: 17326-27-1
• MDL Number: MFCD03284432
• PubChem SID: 162098423
• PubChem CID: 948036

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0315548
• LogD (pH = 7.4): 1.0315548
• Log P: 1.0315548
• Molar Refractivity: 67.2853 cm^3
• Polarizability: 20.895874 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.979

Product Information

• Purity: 95+%