ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 80738
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: [nH]1c(c(c(c1C)Br)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)Br)C
• InChI: InChI=1S/C9H12BrNO2/c1-4-13-9(12)8-5(2)7(10)6(3)11-8/h11H,4H2,1-3H3
• InChIKey: POLBZQUAKJYNIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: 4-Bromo-3,5-dimethyl-2-(ethoxycarbonyl)-1H-pyrrole; Ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 5408-07-1
• MDL Number: MFCD02647051
• PubChem SID: 162067858
• PubChem CID: 138486

CALCULATED PROPERTIES

• Acid pKa: 12.870372
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8151512
• LogD (pH = 7.4): 2.81515
• Log P: 2.8151512
• Molar Refractivity: 55.2819 cm^3
• Polarizability: 20.739508 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C; 145-147°C
• Hydrophobicity(logP): 3.593

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%