3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid

• ChemBase ID: 261564
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(c(C(=O)O)scc1)n1c(ccc1C)C
• Canonical SMILES: OC(=O)c1sccc1n1c(C)ccc1C
• InChI: InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)9-5-6-15-10(9)11(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: ISEFROSMDUZELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00100444
• PubChem SID: 164317474
• PubChem CID: 2808418

CALCULATED PROPERTIES

• Acid pKa: 3.3463347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21469529
• LogD (pH = 7.4): -1.5982392
• Log P: 1.9293
• Molar Refractivity: 70.2559 cm^3
• Polarizability: 22.833483 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.907

Product Information

• Purity: 95%