2-(methylsulfanyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase ID: 65894
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: n1c(nc2c(c1)ccc(=O)[nH]2)SC
• Canonical SMILES: CSc1nc2[nH]c(=O)ccc2cn1
• InChI: InChI=1S/C8H7N3OS/c1-13-8-9-4-5-2-3-6(12)10-7(5)11-8/h2-4H,1H3,(H,9,10,11,12)
• InChIKey: WPUAPGRZGJOIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC Traditional name: 2-(methylsulfanyl)-8H-pyrido[2,3-d]pyrimidin-7-one
• Synonyms: 2-(Methylthio)pyrido[2,3-d]pyrimidin-7(8H)-one

Database IDs

• CAS Number: 211244-81-4
• MDL Number: MFCD03084167
• PubChem SID: 162031633
• PubChem CID: 1234763

CALCULATED PROPERTIES

• Acid pKa: 11.85727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5748194
• LogD (pH = 7.4): 1.5750748
• Log P: 1.5750927
• Molar Refractivity: 54.9619 cm^3
• Polarizability: 19.304981 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%