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

• ChemBase ID: 289784
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: O=c1c2c(Br)csc2cc[nH]1
• Canonical SMILES: Brc1csc2c1c(=O)[nH]cc2
• InChI: InChI=1S/C7H4BrNOS/c8-4-3-11-5-1-2-9-7(10)6(4)5/h1-3H,(H,9,10)
• InChIKey: AMWQWPCIUPRUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799293-83-7
• PubChem SID: 180675315
• PubChem CID: 18450796

CALCULATED PROPERTIES

• Acid pKa: 12.236523
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0058637
• LogD (pH = 7.4): 2.0058582
• Log P: 2.0058637
• Molar Refractivity: 47.9485 cm^3
• Polarizability: 17.634361 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%