2-chloro-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 117665
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c12n(c(=O)cc(n1)Cl)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)Cl
• InChI: InChI=1S/C9H7ClN2O/c1-6-2-3-12-8(4-6)11-7(10)5-9(12)13/h2-5H,1H3
• InChIKey: YNCQZXXQUBDAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-chloro-8-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-chloro-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00857628
• PubChem SID: 162091121
• PubChem CID: 21816360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4507388
• LogD (pH = 7.4): 1.4507388
• Log P: 1.4507388
• Molar Refractivity: 62.0613 cm^3
• Polarizability: 18.93717 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.093

Product Information

• Purity: 95+%