1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 279883
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(c(n(c(c1)C)c1ccc(C(C)(C)C)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C17H21NO2/c1-11-10-15(16(19)20)12(2)18(11)14-8-6-13(7-9-14)17(3,4)5/h6-10H,1-5H3,(H,19,20)
• InChIKey: XSMHUGITXBCHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(4-tert-butylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445026
• PubChem SID: 164335793
• PubChem CID: 16228448

CALCULATED PROPERTIES

• Acid pKa: 3.385241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6274529
• LogD (pH = 7.4): 0.21830988
• Log P: 3.7339
• Molar Refractivity: 92.0319 cm^3
• Polarizability: 31.460392 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.733

Product Information

• Purity: 95%