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

• ChemBase ID: 42136
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(c(C(=O)O)ccs1)n1c(ccc1C)C
• Canonical SMILES: OC(=O)c1ccsc1n1c(C)ccc1C
• InChI: InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)10-9(11(13)14)5-6-15-10/h3-6H,1-2H3,(H,13,14)
• InChIKey: CZQNWEPGEWPUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 478077-98-4
• MDL Number: MFCD01312401
• PubChem SID: 162046899
• PubChem CID: 2808627

CALCULATED PROPERTIES

• Acid pKa: 3.514206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28098422
• LogD (pH = 7.4): -1.7698636
• Log P: 1.7006
• Molar Refractivity: 69.6317 cm^3
• Polarizability: 22.19559 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C; 188 - 190 °C; 188-190°C
• Hydrophobicity(logP): 3.707

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%