2-hydroxy-5-methyl-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 277473
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: n1c2c(c(=O)[nH]c1O)c(cc(n2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(C)c2c(n1)nc([nH]c2=O)O
• InChI: InChI=1S/C9H7N3O4/c1-3-2-4(8(14)15)10-6-5(3)7(13)12-9(16)11-6/h2H,1H3,(H,14,15)(H2,10,11,12,13,16)
• InChIKey: QWFSZGNCFXZWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methyl-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-5-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• Synonyms: 2-hydroxy-5-methyl-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD17430317
• PubChem SID: 164333383
• PubChem CID: 50877108

CALCULATED PROPERTIES

• Acid pKa: 3.4604216
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.91089314
• LogD (pH = 7.4): -3.3133197
• Log P: 1.1804773
• Molar Refractivity: 54.6132 cm^3
• Polarizability: 18.879066 Å^3
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%