3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 11028
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(c2cc(C(=O)O)ccc2)c(ccc1C)C
• Canonical SMILES: OC(=O)c1cccc(c1)n1c(C)ccc1C
• InChI: InChI=1S/C13H13NO2/c1-9-6-7-10(2)14(9)12-5-3-4-11(8-12)13(15)16/h3-8H,1-2H3,(H,15,16)
• InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)benzoic acid
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid; 3-(2,5-Dimethylpyrrol-1-yl)benzoic acid

Database IDs

• CAS Number: 26180-28-9
• MDL Number: MFCD00453922
• PubChem SID: 160974335
• PubChem CID: 213329

CALCULATED PROPERTIES

• Acid pKa: 3.9710386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5681266
• LogD (pH = 7.4): -1.1293807
• Log P: 2.1067
• Molar Refractivity: 73.366 cm^3
• Polarizability: 24.16047 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false