1-benzyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 283178
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(cn(cc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(c1)Cc1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,14,15)
• InChIKey: ZDXQRPRUTRYTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-benzylpyrrole-3-carboxylic acid
• Synonyms: 1-benzyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD17168252
• PubChem SID: 180668709
• PubChem CID: 49788389

CALCULATED PROPERTIES

• Acid pKa: 3.5689392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7335542
• LogD (pH = 7.4): -0.69476604
• Log P: 2.658862
• Molar Refractivity: 57.5823 cm^3
• Polarizability: 21.718586 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%