2-(chloromethyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 115879
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n12c(nc(cc1=O)CCl)c(ccc2)C
• Canonical SMILES: ClCc1cc(=O)n2c(n1)c(C)ccc2
• InChI: InChI=1S/C10H9ClN2O/c1-7-3-2-4-13-9(14)5-8(6-11)12-10(7)13/h2-5H,6H2,1H3
• InChIKey: WNZINXRNSWULSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 796067-44-2
• MDL Number: MFCD06370765
• PubChem SID: 162101384
• PubChem CID: 2454948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4433708
• LogD (pH = 7.4): 1.4433714
• Log P: 1.4433714
• Molar Refractivity: 57.7 cm^3
• Polarizability: 20.746592 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Partition Coefficient: 0.783
• Hydrophobicity(logP): 0.769

Product Information

• Purity: 95%; 95+%