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

• ChemBase ID: 283841
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: c12c([nH]c(=O)[nH]c1=O)nc(cc2C(=O)O)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C9H7N3O4/c1-3-2-4(8(14)15)5-6(10-3)11-9(16)12-7(5)13/h2H,1H3,(H,14,15)(H2,10,11,12,13,16)
• InChIKey: QJUUOWQDOGTYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08558295
• PubChem SID: 180669372
• PubChem CID: 19616711

CALCULATED PROPERTIES

• Molar Refractivity: 53.7804 cm^3
• Polarizability: 18.921001 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.1483684
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.806817
• LogD (pH = 7.4): -2.5119886
• Log P: 0.5626857

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%