4-bromo-1-ethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 259695
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: c1(n(cc(c1)Br)CC)C(=O)O
• Canonical SMILES: CCn1cc(cc1C(=O)O)Br
• InChI: InChI=1S/C7H8BrNO2/c1-2-9-4-5(8)3-6(9)7(10)11/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: UXFLIFGDKJYOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-ethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1-ethylpyrrole-2-carboxylic acid
• Synonyms: 4-bromo-1-ethyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD15209529
• PubChem SID: 164315605
• PubChem CID: 47002130

CALCULATED PROPERTIES

• Acid pKa: 3.3821862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12464783
• LogD (pH = 7.4): -1.427399
• Log P: 1.9799505
• Molar Refractivity: 45.2186 cm^3
• Polarizability: 16.979626 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%