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

• ChemBase ID: 253470
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1
• InChI: InChI=1S/C11H9N3O4/c15-9-7-3-5(10(16)17)4-12-8(7)14(6-1-2-6)11(18)13-9/h3-4,6H,1-2H2,(H,16,17)(H,13,15,18)
• InChIKey: AIAMQFJDGDYLOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040528
• PubChem SID: 164309380
• PubChem CID: 16227842

CALCULATED PROPERTIES

• Acid pKa: 3.7140677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6744299
• LogD (pH = 7.4): -3.1953523
• Log P: 0.11094619
• Molar Refractivity: 59.516 cm^3
• Polarizability: 21.908592 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.405

Product Information

• Purity: 95%