methyl 7-methyl-4-oxo-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate

• ChemBase ID: 246468
• Molecular Formular: C10H9N3O3S
• Molecular Mass: 251.26176
• Monoisotopic Mass: 251.03646216
• SMILES: n1c2c(c(=O)[nH]c1S)c(C(=O)OC)cc(n2)C
• Canonical SMILES: COC(=O)c1cc(C)nc2c1c(=O)[nH]c(n2)S
• InChI: InChI=1S/C10H9N3O3S/c1-4-3-5(9(15)16-2)6-7(11-4)12-10(17)13-8(6)14/h3H,1-2H3,(H2,11,12,13,14,17)
• InChIKey: RRZACLOGHOJTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methyl-4-oxo-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 7-methyl-4-oxo-2-sulfanyl-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
• Synonyms: methyl 2-mercapto-7-methyl-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD06660829
• PubChem SID: 164302378
• PubChem CID: 6235466

CALCULATED PROPERTIES

• Acid pKa: 6.126387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1871732
• LogD (pH = 7.4): 0.3476792
• Log P: 1.2719842
• Molar Refractivity: 65.4316 cm^3
• Polarizability: 23.477777 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.795

Product Information

• Purity: 95%