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

• ChemBase ID: 12720
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1cc(n(c1C)c1cc(c(cc1)C(=O)O)Cl)C
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)n1c(C)ccc1C
• InChI: InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-11(13(16)17)12(14)7-10/h3-7H,1-2H3,(H,16,17)
• InChIKey: LNAUEAGSVLKUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02070804
• PubChem SID: 160976027
• PubChem CID: 767155

CALCULATED PROPERTIES

• Acid pKa: 3.7151864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8382971
• LogD (pH = 7.4): -0.7572634
• Log P: 2.6247
• Molar Refractivity: 78.1708 cm^3
• Polarizability: 26.050043 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