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

• ChemBase ID: 91190
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: n1(c2c(scc2)cc1C(=O)O)C
• Canonical SMILES: OC(=O)c1cc2c(n1C)ccs2
• InChI: InChI=1S/C8H7NO2S/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: TZHAUWSWUZWKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 4-methylthieno[3,2-b]pyrrole-5-carboxylic acid
• Synonyms: 4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 97%; 4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

Database IDs

• CAS Number: 841222-62-6
• MDL Number: MFCD04208030
• PubChem SID: 162077894
• PubChem CID: 3228395

CALCULATED PROPERTIES

• Polarizability: 18.285583 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.3731747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35338703
• LogD (pH = 7.4): -1.6497252
• Log P: 1.7598159
• Molar Refractivity: 46.0648 cm^3

PROPERTIES

Physical Property

• Melting Point: 154-156.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%