7-bromo-4H,5H-thieno[3,2-c]pyridin-4-one

• ChemBase ID: 65870
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: c12c(c(=O)[nH]cc1Br)ccs2
• Canonical SMILES: Brc1c[nH]c(=O)c2c1scc2
• InChI: InChI=1S/C7H4BrNOS/c8-5-3-9-7(10)4-1-2-11-6(4)5/h1-3H,(H,9,10)
• InChIKey: IFGFCNNLXIUQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4H,5H-thieno[3,2-c]pyridin-4-one
• IUPAC Traditional name: 7-bromo-5H-thieno[3,2-c]pyridin-4-one
• Synonyms: 7-bromo-4H,5H-thieno[3,2-c]pyridin-4-one; 7-Bromothieno[3,2-c]pyridin-4(5H)-one

Database IDs

• CAS Number: 29079-94-5
• MDL Number: MFCD03939388
• PubChem SID: 162031609
• PubChem CID: 286696

CALCULATED PROPERTIES

• Acid pKa: 11.552559
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5558819
• LogD (pH = 7.4): 1.555855
• Log P: 1.5558821
• Molar Refractivity: 47.8599 cm^3
• Polarizability: 17.559599 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.823

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%