3-chloro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 79203
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n12c(=O)c(c(nc1cccc2)C)Cl
• Canonical SMILES: Cc1nc2ccccn2c(=O)c1Cl
• InChI: InChI=1S/C9H7ClN2O/c1-6-8(10)9(13)12-5-3-2-4-7(12)11-6/h2-5H,1H3
• InChIKey: RFTUUEWMJJYMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-chloro-2-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-chloro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 16867-33-7
• MDL Number: MFCD00067814
• PubChem SID: 162043966
• PubChem CID: 2774831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4009246
• LogD (pH = 7.4): 1.4009247
• Log P: 1.4009247
• Molar Refractivity: 53.5395 cm^3
• Polarizability: 18.936264 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%