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

• ChemBase ID: 253403
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O)CC
• Canonical SMILES: CCn1c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O
• InChI: InChI=1S/C10H9N3O4/c1-2-13-7-6(8(14)12-10(13)17)3-5(4-11-7)9(15)16/h3-4H,2H2,1H3,(H,15,16)(H,12,14,17)
• InChIKey: TZNKQRKDUNDNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040487
• PubChem SID: 164309313
• PubChem CID: 16227800

CALCULATED PROPERTIES

• Acid pKa: 3.7146046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.782672
• LogD (pH = 7.4): -3.3037677
• Log P: 0.002189612
• Molar Refractivity: 57.0534 cm^3
• Polarizability: 20.79435 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316 - 318°C
• Hydrophobicity(logP): 0.58

Product Information

• Purity: 95%