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

• ChemBase ID: 300385
• Molecular Formular: C9H8BrNO2S
• Molecular Mass: 274.13432
• Monoisotopic Mass: 272.9459115
• SMILES: Brc1cc2[nH]c(cc2s1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cc(s2)Br
• InChI: InChI=1S/C9H8BrNO2S/c1-2-13-9(12)6-3-7-5(11-6)4-8(10)14-7/h3-4,11H,2H2,1H3
• InChIKey: KXGSKTSSCQBDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15730638

CALCULATED PROPERTIES

• Acid pKa: 10.764326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1735885
• LogD (pH = 7.4): 3.173426
• Log P: 3.1735904
• Molar Refractivity: 57.4685 cm^3
• Polarizability: 23.376698 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%