ethyl 5-bromo-1H-pyrrole-2-carboxylate

• ChemBase ID: 238065
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: c1([nH]c(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc([nH]1)Br
• InChI: InChI=1S/C7H8BrNO2/c1-2-11-7(10)5-3-4-6(8)9-5/h3-4,9H,2H2,1H3
• InChIKey: MAWSPHLRAHWQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 5-bromo-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 740813-37-0
• MDL Number: MFCD16996077
• PubChem SID: 164293975
• PubChem CID: 59559613

CALCULATED PROPERTIES

• Acid pKa: 10.413811
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8025194
• LogD (pH = 7.4): 1.8021551
• Log P: 1.8025241
• Molar Refractivity: 44.873 cm^3
• Polarizability: 17.3106 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%; 95+%