1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 118067
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(n(cc(c1)c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cn1C)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-13-8-10(7-11(13)12(14)15)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15)
• InChIKey: ZCTZBXTZTAQFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-phenylpyrrole-2-carboxylic acid
• Synonyms: 1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD16653368
• PubChem SID: 162091084
• PubChem CID: 13331296

CALCULATED PROPERTIES

• Acid pKa: 3.393084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40742943
• LogD (pH = 7.4): -0.90303797
• Log P: 2.5016153
• Molar Refractivity: 57.9834 cm^3
• Polarizability: 23.082893 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.865

Product Information

• Purity: 95+%