2-(chloromethyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 114878
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n12c(nc(cc1=O)CCl)ccc(c2)C
• Canonical SMILES: ClCc1cc(=O)n2c(n1)ccc(c2)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-2-3-9-12-8(5-11)4-10(14)13(9)6-7/h2-4,6H,5H2,1H3
• InChIKey: KPABQRQVYRRJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-(chloromethyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 2-Chloromethyl-7-methyl-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 87591-79-5
• MDL Number: MFCD03988531
• PubChem SID: 162099948
• PubChem CID: 2434807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2911814
• LogD (pH = 7.4): 1.2911822
• Log P: 1.2911822
• Molar Refractivity: 57.6249 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: 136 - 138°C
• Partition Coefficient: 0.783
• Hydrophobicity(logP): 0.769

Product Information

• Purity: 95%; 95+%