2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 73362
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: n1(c2ccccc2)c(cc(c1C)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H15NO2/c1-13-16(18(20)21)12-17(14-8-4-2-5-9-14)19(13)15-10-6-3-7-11-15/h2-12H,1H3,(H,20,21)
• InChIKey: DWIYTBRYOQDHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,5-diphenylpyrrole-3-carboxylic acid
• Synonyms: 1,5-Diphenyl-2-methylpyrrole-3-carboxylic acid; 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 109812-64-8
• MDL Number: MFCD01567220
• PubChem SID: 162038282
• PubChem CID: 2735512

CALCULATED PROPERTIES

• Acid pKa: 3.3743021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4237889
• LogD (pH = 7.4): 0.021775162
• Log P: 3.5408
• Molar Refractivity: 93.23 cm^3
• Polarizability: 33.41663 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%