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

• ChemBase ID: 12902
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1c(cc(c(c1)C(=O)O)n1c(ccc1C)C)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1c(C)ccc1C)C(=O)O
• InChI: InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)12-7-10(14)5-6-11(12)13(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: SMDDZIZWJYBWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
• Synonyms: 4-Chloro-2-(2,5-dimethyl-pyrrol-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD02194709
• PubChem SID: 160976209
• PubChem CID: 767152

CALCULATED PROPERTIES

• Acid pKa: 3.6428936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7680664
• LogD (pH = 7.4): -0.7917353
• Log P: 2.6247
• Molar Refractivity: 78.1708 cm^3
• Polarizability: 26.040651 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false