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

• ChemBase ID: 238062
• Molecular Formular: C6H6BrNO2
• Molecular Mass: 204.02134
• Monoisotopic Mass: 202.95819044
• SMILES: c1([nH]c(cc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc([nH]1)Br
• InChI: InChI=1S/C6H6BrNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3
• InChIKey: ZYBOXSDTMZRWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 934-07-6
• MDL Number: MFCD09801030
• PubChem SID: 164293972
• PubChem CID: 11600885

CALCULATED PROPERTIES

• Acid pKa: 10.419844
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4457115
• LogD (pH = 7.4): 1.4453523
• Log P: 1.4457161
• Molar Refractivity: 40.1244 cm^3
• Polarizability: 15.519075 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.066

Product Information

• Purity: 95%; 95+%