methyl 3-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate

• ChemBase ID: 64831
• Molecular Formular: C8H6BrNO2S
• Molecular Mass: 260.10774
• Monoisotopic Mass: 258.93026144
• SMILES: c12[nH]c(cc1scc2Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)c(cs2)Br
• InChI: InChI=1S/C8H6BrNO2S/c1-12-8(11)5-2-6-7(10-5)4(9)3-13-6/h2-3,10H,1H3
• InChIKey: FZMSYEZKZFUHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1105187-36-7
• MDL Number: MFCD11973824
• PubChem SID: 162030570
• PubChem CID: 44118324

CALCULATED PROPERTIES

• Acid pKa: 10.328501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.650781
• LogD (pH = 7.4): 2.6503377
• Log P: 2.6507866
• Molar Refractivity: 53.56 cm^3
• Polarizability: 21.540627 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%