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

• ChemBase ID: 248873
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: c1(c(c(c(s1)C)C)C(=O)O)n1c(ccc1C)C
• Canonical SMILES: OC(=O)c1c(C)c(sc1n1c(C)ccc1C)C
• InChI: InChI=1S/C13H15NO2S/c1-7-5-6-8(2)14(7)12-11(13(15)16)9(3)10(4)17-12/h5-6H,1-4H3,(H,15,16)
• InChIKey: SSTIILNDWFESFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03167268
• PubChem SID: 164304783
• PubChem CID: 750057

CALCULATED PROPERTIES

• Acid pKa: 3.2986057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59824324
• LogD (pH = 7.4): -0.75300586
• Log P: 2.7882
• Molar Refractivity: 79.7292 cm^3
• Polarizability: 25.701754 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 4.355

Product Information

• Purity: 95%