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

• ChemBase ID: 12573
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(ccc(c(c1)C(=O)O)Cl)n1c(ccc1C)C
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)n1c(C)ccc1C
• InChI: InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: ZKMKAGTWPRBWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01125265
• PubChem SID: 160975880
• PubChem CID: 776842

CALCULATED PROPERTIES

• Acid pKa: 2.948339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10292421
• LogD (pH = 7.4): -0.9882924
• Log P: 2.6247
• Molar Refractivity: 78.1708 cm^3
• Polarizability: 26.037596 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.157

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%