2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 258817
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ncc(c2)C(=O)O
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)ncc(c2)C(=O)O
• InChI: InChI=1S/C8H5N3O4/c12-6-4-1-3(7(13)14)2-9-5(4)10-8(15)11-6/h1-2H,(H,13,14)(H2,9,10,11,12,15)
• InChIKey: PCCNUUFPHRNLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2,4-dioxo-1H,3H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD02167459
• PubChem SID: 164314727
• PubChem CID: 31661241

CALCULATED PROPERTIES

• Acid pKa: 3.719075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.351649
• LogD (pH = 7.4): -2.8732548
• Log P: 0.4313156
• Molar Refractivity: 49.1889 cm^3
• Polarizability: 17.18505 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.1

Product Information

• Purity: 95%