2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 253768
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)C(C)C)C)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)n1c(C)cc(c1C)C(=O)O)C
• InChI: InChI=1S/C16H19NO2/c1-10(2)13-5-7-14(8-6-13)17-11(3)9-15(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19)
• InChIKey: KBDRSEIACOQQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-isopropylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(4-isopropylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444867
• PubChem SID: 164309678
• PubChem CID: 16228303

CALCULATED PROPERTIES

• Acid pKa: 3.385241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1942528
• LogD (pH = 7.4): -0.21489012
• Log P: 3.3007
• Molar Refractivity: 87.5568 cm^3
• Polarizability: 29.616314 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.134

Product Information

• Purity: 95%