methyl 4-iodo-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 71433
• Molecular Formular: C7H8INO2
• Molecular Mass: 265.04839
• Monoisotopic Mass: 264.9599765
• SMILES: c1(n(cc(c1)I)C)C(=O)OC
• Canonical SMILES: Cn1cc(cc1C(=O)OC)I
• InChI: InChI=1S/C7H8INO2/c1-9-4-5(8)3-6(9)7(10)11-2/h3-4H,1-2H3
• InChIKey: KSDPSEQHPJJWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-iodo-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-iodo-1-methylpyrrole-2-carboxylate
• Synonyms: Methyl 4-iodo-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 40740-42-9
• MDL Number: MFCD22383936
• PubChem SID: 162037023
• PubChem CID: 21826247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1292286
• LogD (pH = 7.4): 2.1292286
• Log P: 2.1292286
• Molar Refractivity: 50.9788 cm^3
• Polarizability: 19.577625 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%