3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 43631
• Molecular Formular: C13H9NO2S
• Molecular Mass: 243.28106
• Monoisotopic Mass: 243.03539953
• SMILES: c1(c(c2c(s1)cccc2)n1cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1n1cccc1)cccc2
• InChI: InChI=1S/C13H9NO2S/c15-13(16)12-11(14-7-3-4-8-14)9-5-1-2-6-10(9)17-12/h1-8H,(H,15,16)
• InChIKey: XZOABMASIVCDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(pyrrol-1-yl)-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylic acid; 3-(1H-Pyrrol-1-yl)-1-benzothiophene-2-carboxylicacid; 3-(1H-Pyrrol-1-yl)-1-benzothiophene-2-carboxylic acid; 3-(1H-Pyrrol-1-yl)benzo[b]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12025930
• PubChem SID: 162048394
• PubChem CID: 12733947

CALCULATED PROPERTIES

• Acid pKa: 3.3308325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8177634
• LogD (pH = 7.4): -0.5553959
• Log P: 2.9767
• Molar Refractivity: 76.1908 cm^3
• Polarizability: 26.820395 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%