2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylic acid

• ChemBase ID: 265277
• Molecular Formular: C7H4BrNO2S
• Molecular Mass: 246.08116
• Monoisotopic Mass: 244.91461137
• SMILES: c12c(cc([nH]1)C(=O)O)cc(s2)Br
• Canonical SMILES: Brc1cc2c(s1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C7H4BrNO2S/c8-5-2-3-1-4(7(10)11)9-6(3)12-5/h1-2,9H,(H,10,11)
• InChIKey: XAFRVVYPVBHBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
• Synonyms: 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11858132
• PubChem SID: 164321187
• PubChem CID: 22556510

CALCULATED PROPERTIES

• Acid pKa: 3.5894814
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8146936
• LogD (pH = 7.4): -0.62351054
• Log P: 2.7200859
• Molar Refractivity: 47.0912 cm^3
• Polarizability: 18.935526 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.761

Product Information

• Purity: 95%