3-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(thiophen-3-yl)propanoic acid

• ChemBase ID: 41483
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: n1(C(c2cscc2)CC(=O)O)c(ccc1C)C
• Canonical SMILES: OC(=O)CC(n1c(C)ccc1C)c1cscc1
• InChI: InChI=1S/C13H15NO2S/c1-9-3-4-10(2)14(9)12(7-13(15)16)11-5-6-17-8-11/h3-6,8,12H,7H2,1-2H3,(H,15,16)
• InChIKey: YJAWOHTVPDBMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(thiophen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)-3-(thiophen-3-yl)propanoic acid
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(3-thienyl)propanoic acid; 3-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-(3-thienyl)-propanoic acid; 3-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-(3-thienyl)propanoic acid 95%

Database IDs

• MDL Number: MFCD03848568
• PubChem SID: 162046246
• PubChem CID: 2763977

CALCULATED PROPERTIES

• Acid pKa: 5.0893826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4027762
• LogD (pH = 7.4): 0.6683469
• Log P: 2.955607
• Molar Refractivity: 68.1855 cm^3
• Polarizability: 25.852592 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 115 °C; 112-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%