2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoic acid

• ChemBase ID: 265320
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c2c(C(=O)O)cc(cc2)C)c(ccc1C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)n1c(C)ccc1C
• InChI: InChI=1S/C14H15NO2/c1-9-4-7-13(12(8-9)14(16)17)15-10(2)5-6-11(15)3/h4-8H,1-3H3,(H,16,17)
• InChIKey: UPJXJUMMLBLTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid
• Synonyms: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD11123432
• PubChem SID: 164321230
• PubChem CID: 29564092

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.6506517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7248036
• LogD (pH = 7.4): -0.8389794
• Log P: 2.5739
• Molar Refractivity: 78.4072 cm^3
• Polarizability: 25.93023 Å^3
• Polar Surface Area: 42.23 Å^2

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 4.706

Product Information

• Purity: 95%