2-chloro-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 117664
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n12c(nc(cc1=O)Cl)c(ccc2)C
• Canonical SMILES: Clc1cc(=O)n2c(n1)c(C)ccc2
• InChI: InChI=1S/C9H7ClN2O/c1-6-3-2-4-12-8(13)5-7(10)11-9(6)12/h2-5H,1H3
• InChIKey: TWSQBKNZAQIZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-chloro-9-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-chloro-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11181320
• PubChem SID: 162102670
• PubChem CID: 266980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6029279
• LogD (pH = 7.4): 1.6029279
• Log P: 1.6029279
• Molar Refractivity: 62.1364 cm^3
• Polarizability: 18.937176 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 1.093
• Hydrophobicity(logP): 1.591

Product Information

• Purity: 95%; 95+%