7,9-dichloro-2-(chloromethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 230950
• Molecular Formular: C10H7Cl3N2O
• Molecular Mass: 277.53438
• Monoisotopic Mass: 275.96239589
• SMILES: n12c(nc(cc1=O)CCl)c(cc(c2C)Cl)Cl
• Canonical SMILES: ClCc1cc(=O)n2c(n1)c(Cl)cc(c2C)Cl
• InChI: InChI=1S/C10H7Cl3N2O/c1-5-7(12)3-8(13)10-14-6(4-11)2-9(16)15(5)10/h2-3H,4H2,1H3
• InChIKey: SSYFWLCJGRRQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,9-dichloro-2-(chloromethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 7,9-dichloro-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 7,9-Dichloro-2-chloromethyl-6-methyl-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03964833
• PubChem SID: 164286860
• PubChem CID: 2384926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4192758
• LogD (pH = 7.4): 2.4192758
• Log P: 2.4192758
• Molar Refractivity: 68.6695 cm^3
• Polarizability: 24.55949 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%