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

• ChemBase ID: 255064
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: n1(c(=O)n(c(=O)c2c1nc(C(=O)O)cc2)C)C
• Canonical SMILES: OC(=O)c1ccc2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C10H9N3O4/c1-12-7-5(8(14)13(2)10(12)17)3-4-6(11-7)9(15)16/h3-4H,1-2H3,(H,15,16)
• InChIKey: ISNFJIYLRSGGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylic acid
• Synonyms: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD09936629
• PubChem SID: 164310974
• PubChem CID: 24697854

CALCULATED PROPERTIES

• Acid pKa: 3.482155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7575095
• LogD (pH = 7.4): -3.1268022
• Log P: 0.25490806
• Molar Refractivity: 56.8295 cm^3
• Polarizability: 20.800177 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.111

Product Information

• Purity: 95%