1-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 261973
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: n1(c(C(=O)O)ccc1)Cc1sccc1
• Canonical SMILES: OC(=O)c1cccn1Cc1cccs1
• InChI: InChI=1S/C10H9NO2S/c12-10(13)9-4-1-5-11(9)7-8-3-2-6-14-8/h1-6H,7H2,(H,12,13)
• InChIKey: ONXQVRCIJMWQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)pyrrole-2-carboxylic acid
• Synonyms: 1-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09951776
• PubChem SID: 164317883
• PubChem CID: 19995183

CALCULATED PROPERTIES

• Acid pKa: 3.3974366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4017196
• LogD (pH = 7.4): -0.9118176
• Log P: 2.4917445
• Molar Refractivity: 54.3497 cm^3
• Polarizability: 20.409315 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%