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

• ChemBase ID: 117667
• Molecular Formular: C8H4Cl2N2O
• Molecular Mass: 215.03616
• Monoisotopic Mass: 213.97006812
• SMILES: n12c(nc(cc1=O)Cl)ccc(c2)Cl
• Canonical SMILES: Clc1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C8H4Cl2N2O/c9-5-1-2-7-11-6(10)3-8(13)12(7)4-5/h1-4H
• InChIKey: NTUDDGZNPQEOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2,7-dichloropyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2,7-dichloro-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 278614-91-8
• MDL Number: MFCD07692319
• PubChem SID: 162091171
• PubChem CID: 7131618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.715974
• LogD (pH = 7.4): 1.715974
• Log P: 1.715974
• Molar Refractivity: 62.4955 cm^3
• Polarizability: 19.01837 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Partition Coefficient: 1.72
• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%; 95+%