2-chloro-3-nitro-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 253502
• Molecular Formular: C8H4ClN3O3
• Molecular Mass: 225.58866
• Monoisotopic Mass: 224.99411868
• SMILES: c1(c(=O)n2c(nc1Cl)cccc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc2n(c1=O)cccc2
• InChI: InChI=1S/C8H4ClN3O3/c9-7-6(12(14)15)8(13)11-4-2-1-3-5(11)10-7/h1-4H
• InChIKey: HRMUOPNLPLATOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitro-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-chloro-3-nitropyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-chloro-3-nitro-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00448894
• PubChem SID: 164309412
• PubChem CID: 1204835

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9683657
• LogD (pH = 7.4): 0.9683657
• Log P: 0.9683657
• Molar Refractivity: 64.073 cm^3
• Polarizability: 19.188755 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): -0.091

Product Information

• Purity: 95%