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

• ChemBase ID: 258754
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O
• InChI: InChI=1S/C12H13N3O4/c1-2-3-4-15-9-8(10(16)14-12(15)19)5-7(6-13-9)11(17)18/h5-6H,2-4H2,1H3,(H,17,18)(H,14,16,19)
• InChIKey: FLWWJCSMIINHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051352
• PubChem SID: 164314664
• PubChem CID: 16778860

CALCULATED PROPERTIES

• Acid pKa: 3.7145596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.81562406
• LogD (pH = 7.4): -2.3367035
• Log P: 0.96928066
• Molar Refractivity: 66.1784 cm^3
• Polarizability: 24.423693 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%