2-bromo-4-oxo-4H,5H-thieno[3,2-c]pyridine-7-carbonitrile

• ChemBase ID: 65872
• Molecular Formular: C8H3BrN2OS
• Molecular Mass: 255.09122
• Monoisotopic Mass: 253.91494573
• SMILES: c12c(c(=O)[nH]cc1C#N)cc(s2)Br
• Canonical SMILES: N#Cc1c[nH]c(=O)c2c1sc(c2)Br
• InChI: InChI=1S/C8H3BrN2OS/c9-6-1-5-7(13-6)4(2-10)3-11-8(5)12/h1,3H,(H,11,12)
• InChIKey: FIAFOJCIZMGXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-oxo-4H,5H-thieno[3,2-c]pyridine-7-carbonitrile
• IUPAC Traditional name: 2-bromo-4-oxo-5H-thieno[3,2-c]pyridine-7-carbonitrile
• Synonyms: 2-Bromo-4-oxo-4,5-dihydrothieno-[3,2-c]pyridine-7-carbonitrile

Database IDs

• CAS Number: 55040-43-2
• MDL Number: MFCD14706286
• PubChem SID: 162031611
• PubChem CID: 18446519

CALCULATED PROPERTIES

• Acid pKa: 11.136234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8875616
• LogD (pH = 7.4): 1.8874918
• Log P: 1.8875624
• Molar Refractivity: 52.0869 cm^3
• Polarizability: 19.408306 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%