7-bromo-2-chloro-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 267981
• Molecular Formular: C8H4BrClN2O
• Molecular Mass: 259.48716
• Monoisotopic Mass: 257.91955244
• SMILES: n12c(nc(cc1=O)Cl)ccc(c2)Br
• Canonical SMILES: Brc1ccc2n(c1)c(=O)cc(n2)Cl
• InChI: InChI=1S/C8H4BrClN2O/c9-5-1-2-7-11-6(10)3-8(13)12(7)4-5/h1-4H
• InChIKey: PLYVBFWARNQVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00640138
• PubChem SID: 164323891
• PubChem CID: 3614131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8806819
• LogD (pH = 7.4): 1.8806819
• Log P: 1.8806819
• Molar Refractivity: 65.3135 cm^3
• Polarizability: 20.020172 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%