1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 116767
• Molecular Formular: C10H9N3O5
• Molecular Mass: 251.19556
• Monoisotopic Mass: 251.0542204
• SMILES: c12c(c(=O)n(c(=O)n1C)C)cc(c(=O)[nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(=O)n(C)c(=O)n(c2[nH]c1=O)C
• InChI: InChI=1S/C10H9N3O5/c1-12-6-4(8(15)13(2)10(12)18)3-5(9(16)17)7(14)11-6/h3H,1-2H3,(H,11,14)(H,16,17)
• InChIKey: BMBUFEAMGHKODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 1,3-Dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16653105
• PubChem SID: 162101603
• PubChem CID: 12267914

CALCULATED PROPERTIES

• Acid pKa: 3.6462467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1683028
• LogD (pH = 7.4): -4.656082
• Log P: -1.3174332
• Molar Refractivity: 67.8909 cm^3
• Polarizability: 21.627266 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.127

Product Information

• Purity: 95+%