2-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]acetic acid

• ChemBase ID: 250109
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1(c(cc(c1C)CC(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1cc(n(c1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C15H17NO2/c1-10-4-6-14(7-5-10)16-11(2)8-13(12(16)3)9-15(17)18/h4-8H,9H2,1-3H3,(H,17,18)
• InChIKey: UUVCVTSSMHFGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]acetic acid
• IUPAC Traditional name: [2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]acetic acid
• Synonyms: [2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]acetic acid

Database IDs

• CAS Number: 42779-84-0
• MDL Number: MFCD01688628
• PubChem SID: 164306019
• PubChem CID: 3039302

CALCULATED PROPERTIES

• Acid pKa: 4.742875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8622786
• LogD (pH = 7.4): 0.07009509
• Log P: 2.6889
• Molar Refractivity: 82.4586 cm^3
• Polarizability: 27.79257 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 3.812

Product Information

• Purity: 95%