2-chloro-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 117669
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: n12c(=O)c(c(nc1cccc2C)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)nc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C10H7ClN2O2/c1-6-3-2-4-8-12-9(11)7(5-14)10(15)13(6)8/h2-5H,1H3
• InChIKey: JDACELIPLOLUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-chloro-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD16653254
• PubChem SID: 162102308
• PubChem CID: 15152311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.838077
• LogD (pH = 7.4): 0.838077
• Log P: 0.838077
• Molar Refractivity: 68.7473 cm^3
• Polarizability: 20.895868 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.598

Product Information

• Purity: 95+%