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

• ChemBase ID: 280310
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: c1(n2c(ccc2C)C)sc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)n1c(C)ccc1C
• InChI: InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)10-6-5-9(15-10)11(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: LVOSRPLPGSITRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702329
• PubChem SID: 180665841
• PubChem CID: 25324041

CALCULATED PROPERTIES

• Acid pKa: 3.416266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22265941
• LogD (pH = 7.4): -1.6517226
• Log P: 1.8538
• Molar Refractivity: 69.4158 cm^3
• Polarizability: 22.19496 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.907

Product Information

• Purity: 95%