9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 309601
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C9H6N2O4/c12-6-2-1-3-11-7(6)10-4-5(8(11)13)9(14)15/h1-4,12H,(H,14,15)
• InChIKey: LYFDMKUCZBAGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
• Synonyms: 9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 1256643-38-5
• MDL Number: MFCD18381939

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0372806
• LogD (pH = 7.4): -3.4761276
• Log P: -0.12151498
• Molar Refractivity: 50.9708 cm^3
• Polarizability: 18.347263 Å^3
• Polar Surface Area: 90.2 Å^2