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

• ChemBase ID: 123188
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: n12c(nc(cc1=O)CCl)ccc(c2)Cl
• Canonical SMILES: ClCc1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C9H6Cl2N2O/c10-4-7-3-9(14)13-5-6(11)1-2-8(13)12-7/h1-3,5H,4H2
• InChIKey: VQYIAJIVEVIZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 162469-87-6
• MDL Number: MFCD02650641
• PubChem SID: 162217541
• PubChem CID: 4413815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5564172
• LogD (pH = 7.4): 1.5564173
• Log P: 1.5564173
• Molar Refractivity: 58.0591 cm^3
• Polarizability: 20.816174 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%