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

• ChemBase ID: 65895
• Molecular Formular: C8H6BrN3OS
• Molecular Mass: 272.12174
• Monoisotopic Mass: 270.94149483
• SMILES: n1c(nc2c(c1)cc(c(=O)[nH]2)Br)SC
• Canonical SMILES: CSc1nc2[nH]c(=O)c(cc2cn1)Br
• InChI: InChI=1S/C8H6BrN3OS/c1-14-8-10-3-4-2-5(9)7(13)11-6(4)12-8/h2-3H,1H3,(H,10,11,12,13)
• InChIKey: FEDCSLRPQNWUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(methylsulfanyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC Traditional name: 6-bromo-2-(methylsulfanyl)-8H-pyrido[2,3-d]pyrimidin-7-one
• Synonyms: 6-Bromo-2-(methylthio)pyrido[2,3-d]pyrimidin-7(8H)-one

Database IDs

• CAS Number: 352328-87-1
• MDL Number: MFCD21648262
• PubChem SID: 162031634
• PubChem CID: 22134720

CALCULATED PROPERTIES

• Acid pKa: 11.4447775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4003646
• LogD (pH = 7.4): 2.4005463
• Log P: 2.4005864
• Molar Refractivity: 62.5712 cm^3
• Polarizability: 22.158432 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%