1-tert-butyl 2-methyl 4-bromo-1H-pyrrole-1,2-dicarboxylate

• ChemBase ID: 44132
• Molecular Formular: C11H14BrNO4
• Molecular Mass: 304.13716
• Monoisotopic Mass: 303.01061993
• SMILES: n1(c(cc(c1)Br)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cc(cn1C(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h5-6H,1-4H3
• InChIKey: BLWTUIPDLAVPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl 4-bromo-1H-pyrrole-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl 4-bromopyrrole-1,2-dicarboxylate
• Synonyms: 1-(tert-Butyl) 2-methyl 4-bromo-1H-pyrrole-1,2-dicarboxylate; Methyl 4-bromo-1H-pyrrole-2-carboxylate, N-BOC protected; 1-(tert-Butyl) 2-methyl 4-bromo-1H-pyrrole-1,2-dicarboxylate

Database IDs

• CAS Number: 156237-78-4
• MDL Number: MFCD09751125
• PubChem SID: 162048895
• PubChem CID: 11722547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7384205
• LogD (pH = 7.4): 2.7384205
• Log P: 2.7384205
• Molar Refractivity: 65.0419 cm^3
• Polarizability: 25.414906 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%