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

• ChemBase ID: 101222
• Molecular Formular: C7H5NO2S
• Molecular Mass: 167.1851
• Monoisotopic Mass: 167.00409941
• SMILES: c1([nH]c2c(c1)scc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
• InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39793-31-2
• MDL Number: MFCD07368542
• PubChem SID: 162087107
• PubChem CID: 4961254

CALCULATED PROPERTIES

• Acid pKa: 3.7191389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3725535
• LogD (pH = 7.4): -1.8109843
• Log P: 1.5361398
• Molar Refractivity: 41.1681 cm^3
• Polarizability: 16.529734 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180°C; 182 - 184°C
• Hydrophobicity(logP): 2.092

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 95%; 97%