ethyl 5-hydroxy-7-oxo-2-phenyl-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 53385
• Molecular Formular: C16H13N3O4
• Molecular Mass: 311.29212
• Monoisotopic Mass: 311.09060591
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)[nH]2)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(=O)[nH]c2c(c1O)cnc(n2)c1ccccc1
• InChI: InChI=1S/C16H13N3O4/c1-2-23-16(22)11-12(20)10-8-17-13(9-6-4-3-5-7-9)18-14(10)19-15(11)21/h3-8H,2H2,1H3,(H2,17,18,19,20,21)
• InChIKey: JRXRYRBBSMBEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-7-oxo-2-phenyl-7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-7-oxo-2-phenyl-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Ethyl 5-hydroxy-7-oxo-2-phenyl-7,8-dihydropyrido-[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD17011957
• PubChem SID: 162058148
• PubChem CID: 54731410

CALCULATED PROPERTIES

• Acid pKa: 4.457554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1963649
• LogD (pH = 7.4): 0.13248675
• Log P: 2.2543519
• Molar Refractivity: 95.1524 cm^3
• Polarizability: 31.569935 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%