ethyl 4-bromo-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 803102
• Molecular Formular: C8H10BrNO2
• Molecular Mass: 232.0745
• Monoisotopic Mass: 230.98949057
• SMILES: n1(c(cc(c1)Br)C(=O)OCC)C
• Canonical SMILES: Cn1cc(cc1C(=O)OCC)Br
• InChI: InChI=1S/C8H10BrNO2/c1-3-12-8(11)7-4-6(9)5-10(7)2/h4-5H,3H2,1-2H3
• InChIKey: LLOYPVFSYNFKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-1-methylpyrrole-2-carboxylate
• Synonyms: ETHYL 4-BROMO-1-METHYL-1H-PYRROLE-2-CARBOXYLATE

Database IDs

• CAS Number: 516465-78-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3258448
• LogD (pH = 7.4): 2.3258448
• Log P: 2.3258448
• Molar Refractivity: 49.9877 cm^3
• Polarizability: 19.00017 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%