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

• ChemBase ID: 118682
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: n12c(=O)c(c(nc1ccc(c2)C)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)nc2n(c1=O)cc(cc2)C
• InChI: InChI=1S/C10H7ClN2O2/c1-6-2-3-8-12-9(11)7(5-14)10(15)13(8)4-6/h2-5H,1H3
• InChIKey: IFIDKJSJJFREGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00759862
• PubChem SID: 162103175
• PubChem CID: 23908096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8793656
• LogD (pH = 7.4): 0.8793656
• Log P: 0.8793656
• Molar Refractivity: 67.2102 cm^3
• Polarizability: 20.895866 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+%