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

• ChemBase ID: 260188
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: c1(c(n(c(c1)C)c1cc(Br)ccc1)C)C(=O)O
• Canonical SMILES: Brc1cccc(c1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C13H12BrNO2/c1-8-6-12(13(16)17)9(2)15(8)11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H,16,17)
• InChIKey: KBSOGHQWGIRFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445135
• PubChem SID: 164316098
• PubChem CID: 16228552

CALCULATED PROPERTIES

• Acid pKa: 3.3852382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7920501
• LogD (pH = 7.4): -0.617091
• Log P: 2.8985
• Molar Refractivity: 80.9888 cm^3
• Polarizability: 26.92468 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 4.571

Product Information

• Purity: 95%