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

• ChemBase ID: 272276
• Molecular Formular: C16H11N3O6
• Molecular Mass: 341.27504
• Monoisotopic Mass: 341.06478509
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)c1cc2c(OCO2)cc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H11N3O6/c1-19-13-12(14(20)18-16(19)23)8(15(21)22)5-9(17-13)7-2-3-10-11(4-7)25-6-24-10/h2-5H,6H2,1H3,(H,21,22)(H,18,20,23)
• InChIKey: XGQIUHAEBPSHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08258477
• PubChem SID: 164328186
• PubChem CID: 9533361

CALCULATED PROPERTIES

• Acid pKa: 4.136459
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.07739009
• LogD (pH = 7.4): -1.7807575
• Log P: 1.3016908
• Molar Refractivity: 82.8359 cm^3
• Polarizability: 32.278957 Å^3
• Polar Surface Area: 118.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%