7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 243511
• Molecular Formular: C9H5ClN2O3
• Molecular Mass: 224.6006
• Monoisotopic Mass: 223.99886971
• SMILES: n12c(=O)c(cnc1ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2n(c1)c(=O)c(cn2)C(=O)O
• InChI: InChI=1S/C9H5ClN2O3/c10-5-1-2-7-11-3-6(9(14)15)8(13)12(7)4-5/h1-4H,(H,14,15)
• InChIKey: JUBPXNHDNQHKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
• Synonyms: 7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09732698
• PubChem SID: 164299421
• PubChem CID: 16785960

CALCULATED PROPERTIES

• Acid pKa: 3.5385554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3206742
• LogD (pH = 7.4): -2.7296035
• Log P: 0.63390577
• Molar Refractivity: 53.7196 cm^3
• Polarizability: 19.582258 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%