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

• ChemBase ID: 53367
• Molecular Formular: C12H13N3O4S
• Molecular Mass: 295.31432
• Monoisotopic Mass: 295.06267691
• SMILES: n1c(nc2c(c1)c(O)c(c(=O)n2C)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)C)SC
• InChI: InChI=1S/C12H13N3O4S/c1-4-19-11(18)7-8(16)6-5-13-12(20-3)14-9(6)15(2)10(7)17/h5,16H,4H2,1-3H3
• InChIKey: DYADCDHHJJBFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76360-81-1
• MDL Number: MFCD17011938
• PubChem SID: 162058130
• PubChem CID: 54729611

CALCULATED PROPERTIES

• Acid pKa: 3.9549928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5303943
• LogD (pH = 7.4): -1.7273163
• Log P: 1.0088903
• Molar Refractivity: 75.5621 cm^3
• Polarizability: 28.139284 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%