2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridin-4-one

• ChemBase ID: 294572
• Molecular Formular: C7H6BrNOS
• Molecular Mass: 232.09764
• Monoisotopic Mass: 230.93534682
• SMILES: O=C1c2cc(Br)sc2CCN1
• Canonical SMILES: Brc1sc2c(c1)C(=O)NCC2
• InChI: InChI=1S/C7H6BrNOS/c8-6-3-4-5(11-6)1-2-9-7(4)10/h3H,1-2H2,(H,9,10)
• InChIKey: LFAFLPSPMUUPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridin-4-one
• IUPAC Traditional name: 2-bromo-5H,6H,7H-thieno[3,2-c]pyridin-4-one
• Synonyms: 2-Bromo-6,7-dihydrothieno[3,2-c]pyridin-4(5H)-one

Database IDs

• CAS Number: 1078150-17-0
• MDL Number: MFCD11656583
• PubChem SID: 180680103
• PubChem CID: 56972289

CALCULATED PROPERTIES

• Acid pKa: 14.195538
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9350806
• LogD (pH = 7.4): 1.9350806
• Log P: 1.9350806
• Molar Refractivity: 47.1257 cm^3
• Polarizability: 17.853868 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%