1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 253380
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C9H7N3O4/c1-12-6-5(7(13)11-9(12)16)2-4(3-10-6)8(14)15/h2-3H,1H3,(H,14,15)(H,11,13,16)
• InChIKey: PCYVJFDNRGIOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 1-methyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09040480
• PubChem SID: 164309290
• PubChem CID: 16227793

CALCULATED PROPERTIES

• Acid pKa: 3.7150507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.139053
• LogD (pH = 7.4): -3.660291
• Log P: -0.35461834
• Molar Refractivity: 52.3048 cm^3
• Polarizability: 18.986568 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316 - 318°C
• Hydrophobicity(logP): 0.051

Product Information

• Purity: 95%