4-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]benzoic acid

• ChemBase ID: 16812
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(Cc2ccc(cc2)C(=O)O)c(ccc1C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1c(C)ccc1C
• InChI: InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)9-12-5-7-13(8-6-12)14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: DKSYSLOSBLCHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid
• Synonyms: 4-((2,5-dimethyl-1H-pyrrol-1-yl)methyl)benzoic acid; 4-(2,5-Dimethyl-pyrrol-1-ylmethyl)-benzoic acid

Database IDs

• MDL Number: MFCD01860277
• PubChem SID: 160980119
• PubChem CID: 659752

CALCULATED PROPERTIES

• Acid pKa: 4.165156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7062687
• LogD (pH = 7.4): 0.0011250596
• Log P: 3.0579846
• Molar Refractivity: 67.8817 cm^3
• Polarizability: 25.237215 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false