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

• ChemBase ID: 42186
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(c(ccc1C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)
• InChIKey: WNZAIUIEXCYTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)benzoic acid
• Synonyms: 4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzene-carboxylic acid; 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylic acid; 4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid

Database IDs

• CAS Number: 15898-26-7
• MDL Number: MFCD00453921
• PubChem SID: 162046949
• PubChem CID: 459078

CALCULATED PROPERTIES

• Acid pKa: 4.6985064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1271002
• LogD (pH = 7.4): 0.3492835
• Log P: 2.99147
• Molar Refractivity: 73.366 cm^3
• Polarizability: 24.160711 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 184 °C; 181-184°C; 213 - 215°C
• Hydrophobicity(logP): 4.007

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%