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

• ChemBase ID: 116764
• Molecular Formular: C11H11N3O5
• Molecular Mass: 265.22214
• Monoisotopic Mass: 265.06987047
• SMILES: c12c(c(=O)n(c(=O)n1C)C)cc(c(=O)n2C)C(=O)O
• Canonical SMILES: Cn1c(=O)c(cc2c1n(C)c(=O)n(c2=O)C)C(=O)O
• InChI: InChI=1S/C11H11N3O5/c1-12-7-5(4-6(9(12)16)10(17)18)8(15)14(3)11(19)13(7)2/h4H,1-3H3,(H,17,18)
• InChIKey: HIWOWRIAAQWIGX-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-6-carboxylic acid
• IUPAC Traditional name: 1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 1,3,8-Trimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16653103
• PubChem SID: 162101649
• PubChem CID: 33679111

CALCULATED PROPERTIES

• Acid pKa: 3.7336726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8600307
• LogD (pH = 7.4): -4.3853493
• Log P: -1.0937572
• Molar Refractivity: 72.7876 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+%