1-benzyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 254509
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1(c(C(=O)O)ccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cccn1Cc1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15)
• InChIKey: OGGDCEFWAMGBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-benzylpyrrole-2-carboxylic acid
• Synonyms: 1-benzyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 18159-22-3
• MDL Number: MFCD00894448
• PubChem SID: 164310419
• PubChem CID: 14985839

CALCULATED PROPERTIES

• Acid pKa: 3.3979018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48928297
• LogD (pH = 7.4): -0.8245819
• Log P: 2.5788631
• Molar Refractivity: 57.4598 cm^3
• Polarizability: 21.718843 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.894

Product Information

• Purity: 95%