1-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 283321
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1(c(ccc1c1ccccc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-13-10(7-8-11(13)12(14)15)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15)
• InChIKey: LSTMANYLITXSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-phenylpyrrole-2-carboxylic acid
• Synonyms: 1-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 400715-83-5
• MDL Number: MFCD12116656
• PubChem SID: 180668852
• PubChem CID: 22350700

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4057667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33955804
• LogD (pH = 7.4): -0.9798344
• Log P: 2.4216166
• Molar Refractivity: 57.8609 cm^3
• Polarizability: 23.07733 Å^3
• Polar Surface Area: 42.23 Å^2

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.224

Product Information

• Purity: 95%