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

• ChemBase ID: 279829
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(c(n(c(c1)C)c1cc(cc(c1)C)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)cc(c1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C15H17NO2/c1-9-5-10(2)7-13(6-9)16-11(3)8-14(12(16)4)15(17)18/h5-8H,1-4H3,(H,17,18)
• InChIKey: URQKYHJWPFGROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444954
• PubChem SID: 164335739
• PubChem CID: 16228386

CALCULATED PROPERTIES

• Acid pKa: 3.3852396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9346515
• LogD (pH = 7.4): -0.47449055
• Log P: 3.0411
• Molar Refractivity: 83.4484 cm^3
• Polarizability: 27.696026 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 4.905

Product Information

• Purity: 95%