3-(1H-pyrrol-1-yl)-3-(thiophen-3-yl)propanoic acid

• ChemBase ID: 41484
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: n1(C(c2cscc2)CC(=O)O)cccc1
• Canonical SMILES: OC(=O)CC(n1cccc1)c1cscc1
• InChI: InChI=1S/C11H11NO2S/c13-11(14)7-10(9-3-6-15-8-9)12-4-1-2-5-12/h1-6,8,10H,7H2,(H,13,14)
• InChIKey: DUPNBMRWTIBTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)-3-(thiophen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(pyrrol-1-yl)-3-(thiophen-3-yl)propanoic acid
• Synonyms: 3-(1H-Pyrrol-1-yl)-3-(3-thienyl)propanoic acid

Database IDs

• MDL Number: MFCD03787346
• PubChem SID: 162046247
• PubChem CID: 3824238

CALCULATED PROPERTIES

• Acid pKa: 4.91026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8678409
• LogD (pH = 7.4): 0.103268
• Log P: 2.5564842
• Molar Refractivity: 57.8861 cm^3
• Polarizability: 22.33562 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 °C; 99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%