1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 228864
• Molecular Formular: C13H12FNO2
• Molecular Mass: 233.2382832
• Monoisotopic Mass: 233.08520685
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)F)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C13H12FNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
• InChIKey: UHSNGSYVRLIXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 519151-74-7
• MDL Number: MFCD03479904
• PubChem SID: 164284774
• PubChem CID: 5008278

CALCULATED PROPERTIES

• Acid pKa: 3.3852408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13975266
• LogD (pH = 7.4): -1.2693902
• Log P: 2.2462
• Molar Refractivity: 73.5824 cm^3
• Polarizability: 23.830065 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 3.869

Product Information

• Purity: 95%