7-ethyl-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 31822
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)O)cc(n2)CC)C
• Canonical SMILES: CCc1cc(C(=O)O)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C11H11N3O4/c1-3-5-4-6(10(16)17)7-8(12-5)14(2)11(18)13-9(7)15/h4H,3H2,1-2H3,(H,16,17)(H,13,15,18)
• InChIKey: NFRWLGAEKJIVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-ethyl-1-methyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 7-Ethyl-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD08753957
• PubChem SID: 160995129
• PubChem CID: 18802047

CALCULATED PROPERTIES

• Acid pKa: 4.1454144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8933049
• LogD (pH = 7.4): -2.5986865
• Log P: 0.47728768
• Molar Refractivity: 61.5232 cm^3
• Polarizability: 22.539097 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false