3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

• ChemBase ID: 64609
• Molecular Formular: C7H4BrNO2S
• Molecular Mass: 246.08116
• Monoisotopic Mass: 244.91461137
• SMILES: c12[nH]c(cc1scc2Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)c(cs2)Br
• InChI: InChI=1S/C7H4BrNO2S/c8-3-2-12-5-1-4(7(10)11)9-6(3)5/h1-2,9H,(H,10,11)
• InChIKey: WQGQGYADKDKACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
• Synonyms: 3-Bromo-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

Database IDs

• CAS Number: 332099-36-2
• MDL Number: MFCD09954156
• PubChem SID: 162030348
• PubChem CID: 22556498

CALCULATED PROPERTIES

• Acid pKa: 3.7054408
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5113427
• LogD (pH = 7.4): -0.9983575
• Log P: 2.3048925
• Molar Refractivity: 48.7909 cm^3
• Polarizability: 19.509344 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%