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

• ChemBase ID: 255153
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: c12n(c(=O)[nH]c(=O)c1ccc(n2)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C9H7N3O4/c1-12-6-4(7(13)11-9(12)16)2-3-5(10-6)8(14)15/h2-3H,1H3,(H,14,15)(H,11,13,16)
• InChIKey: CAOKZFGLLFQDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09936365
• PubChem SID: 164311063
• PubChem CID: 24697601

CALCULATED PROPERTIES

• Acid pKa: 3.4843645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.979233
• LogD (pH = 7.4): -3.3552732
• Log P: 0.031231983
• Molar Refractivity: 51.9328 cm^3
• Polarizability: 18.992432 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305 - 307°C
• Hydrophobicity(logP): 0.471

Product Information

• Purity: 95%