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

• ChemBase ID: 262301
• Molecular Formular: C9H5BrN2O3
• Molecular Mass: 269.0516
• Monoisotopic Mass: 267.94835403
• SMILES: n12c(=O)c(cnc1ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2n(c1)c(=O)c(cn2)C(=O)O
• InChI: InChI=1S/C9H5BrN2O3/c10-5-1-2-7-11-3-6(9(14)15)8(13)12(7)4-5/h1-4H,(H,14,15)
• InChIKey: NYYKIVIYLMKAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09730702
• PubChem SID: 164318211
• PubChem CID: 16783974

CALCULATED PROPERTIES

• Acid pKa: 2.9173858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7386382
• LogD (pH = 7.4): -2.6850016
• Log P: 0.7986137
• Molar Refractivity: 56.5376 cm^3
• Polarizability: 20.604822 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.248

Product Information

• Purity: 95%