methyl 5-bromo-1H-pyrrole-3-carboxylate

• ChemBase ID: 88617
• Molecular Formular: C6H6BrNO2
• Molecular Mass: 204.02134
• Monoisotopic Mass: 202.95819044
• SMILES: [nH]1cc(C(=O)OC)cc1Br
• Canonical SMILES: COC(=O)c1c[nH]c(c1)Br
• InChI: InChI=1S/C6H6BrNO2/c1-10-6(9)4-2-5(7)8-3-4/h2-3,8H,1H3
• InChIKey: XFBMRYPQVXPYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1H-pyrrole-3-carboxylate
• Synonyms: 2-Bromo-4-(methoxycarbonyl)-1H-pyrrole; Methyl 5-bromo-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 16420-39-6
• MDL Number: MFCD09841652
• PubChem SID: 162075539
• PubChem CID: 23271158

CALCULATED PROPERTIES

• Acid pKa: 11.28907
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5257143
• LogD (pH = 7.4): 1.525661
• Log P: 1.525715
• Molar Refractivity: 40.2469 cm^3
• Polarizability: 15.518836 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95+%