tert-butyl 2,5-dioxopyrrolidin-1-yl carbonate

• ChemBase ID: 152795
• Molecular Formular: C9H13NO5
• Molecular Mass: 215.20322
• Monoisotopic Mass: 215.07937252
• SMILES: CC(C)(C)OC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(OC(C)(C)C)ON1C(=O)CCC1=O
• InChI: InChI=1S/C9H13NO5/c1-9(2,3)14-8(13)15-10-6(11)4-5-7(10)12/h4-5H2,1-3H3
• InChIKey: VTGFSVGZCYYHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,5-dioxopyrrolidin-1-yl carbonate
• IUPAC Traditional name: tert-butyl 2,5-dioxopyrrolidin-1-yl carbonate
• Synonyms: tert-Butyl (2,5-dioxopyrrolidin-1-yl) carbonate; Boc-OSu; N-(tert-Butoxycarbonyloxy)succinimide; N-(tert-Butoxycarbonyloxy)succinimide; tert-Butyl N-succinimidyl carbonate; Boc-OSu; N-(叔丁氧基酰氧基)琥珀酰亚胺; N-琥珀酰亚胺碳酸叔丁酯; 叔丁氧羰酰丁二酰亚胺

Database IDs

• CAS Number: 13139-12-3
• EC Number: 236-071-1
• MDL Number: MFCD00037903
• Beilstein Number: 1536756
• PubChem SID: 162246938; 24852250
• PubChem CID: 83168

CALCULATED PROPERTIES

• Acid pKa: 17.63411
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81949043
• LogD (pH = 7.4): 0.81949043
• Log P: 0.81949043
• Molar Refractivity: 48.6267 cm^3
• Polarizability: 19.506039 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~95 °C (dec.); ca 95°C dec.

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-42; 22-43
• Safety Statements: 22-24/25-36/37/39; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H334-H335; H302-H317
• GHS Precautionary statements: P280; P285-P301+P310-P305+P351+P338-P302+P352-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (CHN); 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C9H13NO5

DETAILS

Sigma Aldrich - 20430

Other Notes
Boc-protecting group reagent1,2,3
Packaging
5, 25 g in glass bottle