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

• ChemBase ID: 141300
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: CC(C)(C)OC(=O)n1cccc1C(=O)OC
• Canonical SMILES: COC(=O)c1cccn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-7H,1-4H3
• InChIKey: BLKOYCNYVYTNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl 1H-pyrrole-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl pyrrole-1,2-dicarboxylate
• Synonyms: 1-(tert-Butyl) 2-methyl pyrrole-1,2-dicarboxylate; Methyl N-Boc-2-pyrrolecarboxylate; 1-(叔丁基) 2-甲基吡咯-1,2-二羧酸酯; N-Boc-2-吡咯羧酸甲酯

Database IDs

• MDL Number: MFCD09842764
• PubChem SID: 162235534
• PubChem CID: 11241609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9696679
• LogD (pH = 7.4): 1.9696679
• Log P: 1.9696679
• Molar Refractivity: 57.4191 cm^3
• Polarizability: 22.462683 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.0466 g/mL at 25 °C
• Refractive Index: n20/D 1.4848

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15NO4

DETAILS

Sigma Aldrich - 687456

Packaging
1, 5 g in glass bottle