4-iodo-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 71422
• Molecular Formular: C6H6INO2
• Molecular Mass: 251.02181
• Monoisotopic Mass: 250.94432644
• SMILES: c1(n(cc(c1)I)C)C(=O)O
• Canonical SMILES: Cn1cc(cc1C(=O)O)I
• InChI: InChI=1S/C6H6INO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: FUVIUAXQXICJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-iodo-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-Iodo-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22383938
• PubChem SID: 162037012
• PubChem CID: 22361440

CALCULATED PROPERTIES

• Acid pKa: 3.3854082
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3181863
• LogD (pH = 7.4): -1.6232233
• Log P: 1.7833345
• Molar Refractivity: 46.2097 cm^3
• Polarizability: 17.57755 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 144 °C; 141-144°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%