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

• ChemBase ID: 17131
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(n2cccc2)c(cc(s1)C)C(=O)O
• Canonical SMILES: Cc1cc(c(s1)n1cccc1)C(=O)O
• InChI: InChI=1S/C10H9NO2S/c1-7-6-8(10(12)13)9(14-7)11-4-2-3-5-11/h2-6H,1H3,(H,12,13)
• InChIKey: GHQHUPKIJXQWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-(pyrrol-1-yl)thiophene-3-carboxylic acid
• Synonyms: 5-methyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid; 5-Methyl-2-pyrrol-1-yl-thiophene-3-carboxylic acid

Database IDs

• CAS Number: 151258-67-2
• MDL Number: MFCD01108779
• PubChem SID: 160980438
• PubChem CID: 2748348

CALCULATED PROPERTIES

• Acid pKa: 3.515341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.311517
• LogD (pH = 7.4): -1.1780272
• Log P: 2.292
• Molar Refractivity: 64.3886 cm^3
• Polarizability: 20.43558 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.549
• Hydrophobicity(logP): 3.408

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%