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

• ChemBase ID: 260187
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: c1(c(n(c(c1)C)c1c(Br)cccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1ccccc1Br)C
• InChI: InChI=1S/C13H12BrNO2/c1-8-7-10(13(16)17)9(2)15(8)12-6-4-3-5-11(12)14/h3-7H,1-2H3,(H,16,17)
• InChIKey: ICLBMRNCDQWFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445173
• PubChem SID: 164316097
• PubChem CID: 16228588

CALCULATED PROPERTIES

• Acid pKa: 3.3851454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79196036
• LogD (pH = 7.4): -0.61712044
• Log P: 2.8985
• Molar Refractivity: 80.9888 cm^3
• Polarizability: 26.932144 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 4.571

Product Information

• Purity: 95%