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

• ChemBase ID: 253471
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O)CCC
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O
• InChI: InChI=1S/C11H11N3O4/c1-2-3-14-8-7(9(15)13-11(14)18)4-6(5-12-8)10(16)17/h4-5H,2-3H2,1H3,(H,16,17)(H,13,15,18)
• InChIKey: ZUWLKGSAWHMFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040529
• PubChem SID: 164309381
• PubChem CID: 16227843

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.7812712
• Log P: 0.524712
• Molar Refractivity: 61.5774 cm^3
• Polarizability: 22.607027 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7145612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2601911

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.109

Product Information

• Purity: 95%