4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid

• ChemBase ID: 14041
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(c(c(c(s1)C)C)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1c(C)c(sc1n1cccc1)C
• InChI: InChI=1S/C11H11NO2S/c1-7-8(2)15-10(9(7)11(13)14)12-5-3-4-6-12/h3-6H,1-2H3,(H,13,14)
• InChIKey: DFPDCVOFPAYSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-carboxylic acid
• Synonyms: 4,5-Dimethyl-2-pyrrol-1-yl-thiophene-3-carboxylic acid; 4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid

Database IDs

• CAS Number: 26176-19-2
• MDL Number: MFCD00449912
• PubChem SID: 160977348
• PubChem CID: 900051

CALCULATED PROPERTIES

• Acid pKa: 3.2994902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5147285
• LogD (pH = 7.4): 0.27185872
• Log P: 3.6980674
• Molar Refractivity: 69.4298 cm^3
• Polarizability: 22.18577 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Partition Coefficient: 2.658
• Hydrophobicity(logP): 3.357

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%