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

• ChemBase ID: 255840
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: n1(c(=O)n(c2c(c1=O)cc(C(=O)O)cn2)C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C10H9N3O4/c1-12-7-6(8(14)13(2)10(12)17)3-5(4-11-7)9(15)16/h3-4H,1-2H3,(H,15,16)
• InChIKey: TVZPDXJELGFBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02167467
• PubChem SID: 164311750
• PubChem CID: 16228682

CALCULATED PROPERTIES

• Acid pKa: 3.714851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9154887
• LogD (pH = 7.4): -3.430408
• Log P: -0.13094227
• Molar Refractivity: 57.2015 cm^3
• Polarizability: 20.79424 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.691

Product Information

• Purity: 95%