1-(2-phenylethyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 267018
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(n(ccc1)CCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccn1CCc1ccccc1
• InChI: InChI=1S/C13H13NO2/c15-13(16)12-7-4-9-14(12)10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,15,16)
• InChIKey: ZXBHYCRVSIUNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09951773
• PubChem SID: 164322928
• PubChem CID: 13152820

CALCULATED PROPERTIES

• Acid pKa: 3.4007385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7806567
• LogD (pH = 7.4): -0.5352045
• Log P: 2.8675244
• Molar Refractivity: 62.2148 cm^3
• Polarizability: 23.483183 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.223

Product Information

• Purity: 95%