2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 231202
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(c(n(c(c1)C)c1c(C)cccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1ccccc1C)C
• InChI: InChI=1S/C14H15NO2/c1-9-6-4-5-7-13(9)15-10(2)8-12(11(15)3)14(16)17/h4-8H,1-3H3,(H,16,17)
• InChIKey: UTVAQKWEKCHEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylic acid
• Synonyms: 2,5-Dimethyl-1-o-tolyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD03988001
• PubChem SID: 164287112
• PubChem CID: 292958

CALCULATED PROPERTIES

• Acid pKa: 3.3852181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46743077
• LogD (pH = 7.4): -0.94169736
• Log P: 2.5739
• Molar Refractivity: 78.4072 cm^3
• Polarizability: 25.930326 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 4.206

Product Information

• Purity: 95%