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

• ChemBase ID: 230838
• Molecular Formular: C9H6BrClN2O
• Molecular Mass: 273.51374
• Monoisotopic Mass: 271.9352025
• SMILES: n12c(nc(cc1=O)CCl)ccc(c2)Br
• Canonical SMILES: ClCc1cc(=O)n2c(n1)ccc(c2)Br
• InChI: InChI=1S/C9H6BrClN2O/c10-6-1-2-8-12-7(4-11)3-9(14)13(8)5-6/h1-3,5H,4H2
• InChIKey: HKULCEKJGGNDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02656547
• PubChem SID: 164286748
• PubChem CID: 776362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7211251
• LogD (pH = 7.4): 1.7211252
• Log P: 1.7211252
• Molar Refractivity: 60.8771 cm^3
• Polarizability: 21.79616 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.149

Product Information

• Purity: 95%