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

• ChemBase ID: 53366
• Molecular Formular: C11H11N3O4S
• Molecular Mass: 281.28774
• Monoisotopic Mass: 281.04702685
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)[nH]2)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(=O)[nH]c2c(c1O)cnc(n2)SC
• InChI: InChI=1S/C11H11N3O4S/c1-3-18-10(17)6-7(15)5-4-12-11(19-2)14-8(5)13-9(6)16/h4H,3H2,1-2H3,(H2,12,13,14,15,16)
• InChIKey: FAPIXCDIYMEXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95898-54-7
• MDL Number: MFCD17011937
• PubChem SID: 162058129
• PubChem CID: 54727831

CALCULATED PROPERTIES

• Acid pKa: 3.9589021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.42756113
• LogD (pH = 7.4): -1.5979519
• Log P: 1.1448241
• Molar Refractivity: 72.4462 cm^3
• Polarizability: 26.316353 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%