4,5-dichloro-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 255671
• Molecular Formular: C6H5Cl2NO2
• Molecular Mass: 194.0154
• Monoisotopic Mass: 192.96973377
• SMILES: n1(c(cc(c1Cl)Cl)C(=O)O)C
• Canonical SMILES: Clc1c(Cl)cc(n1C)C(=O)O
• InChI: InChI=1S/C6H5Cl2NO2/c1-9-4(6(10)11)2-3(7)5(9)8/h2H,1H3,(H,10,11)
• InChIKey: HYTNNBPECCEHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4,5-dichloro-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4,5-dichloro-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09971641
• PubChem SID: 164311581
• PubChem CID: 25572671

CALCULATED PROPERTIES

• Acid pKa: 3.3762398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33278683
• LogD (pH = 7.4): -1.6313095
• Log P: 1.77749
• Molar Refractivity: 42.4579 cm^3
• Polarizability: 16.151148 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.442

Product Information

• Purity: 95%