1,3,8-trimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 116766
• Molecular Formular: C11H11N3O5
• Molecular Mass: 265.22214
• Monoisotopic Mass: 265.06987047
• SMILES: c12c(n(c(=O)n(c1=O)C)C)n(c(=O)cc2C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(=O)n(c2c1c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C11H11N3O5/c1-12-6(15)4-5(10(17)18)7-8(12)13(2)11(19)14(3)9(7)16/h4H,1-3H3,(H,17,18)
• InChIKey: QPOKSOPWDKMKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-trimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 1,3,8-Trimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD14281968
• PubChem SID: 162101733
• PubChem CID: 22334991

CALCULATED PROPERTIES

• Acid pKa: 3.277201
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4504154
• LogD (pH = 7.4): -4.676777
• Log P: -1.2459464
• Molar Refractivity: 72.7125 cm^3
• Polarizability: 23.43456 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.095

Product Information

• Purity: 95+%