tert-butyl N-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)ethyl]carbamate

• ChemBase ID: 152524
• Molecular Formular: C12H19N3O6
• Molecular Mass: 301.29576
• Monoisotopic Mass: 301.12738534
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O6/c1-12(2,3)20-10(18)13-6-7-14-11(19)21-15-8(16)4-5-9(15)17/h4-7H2,1-3H3,(H,13,18)(H,14,19)
• InChIKey: HVKKRGVDVXAZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)ethyl]carbamate
• Synonyms: tert-Butyl N-succinimidyl N,N′-ethylenedicarbamate; N-琥珀酰亚胺基 N,N′-乙烯基二(氨基甲酸)叔丁酯

Database IDs

• CAS Number: 254100-95-3
• MDL Number: MFCD00800286
• Beilstein Number: 8429708
• PubChem SID: 162246669; 24869834
• PubChem CID: 4092294

CALCULATED PROPERTIES

• Acid pKa: 13.692163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2685162
• LogD (pH = 7.4): -0.26851642
• Log P: -0.2685162
• Molar Refractivity: 69.5937 cm^3
• Polarizability: 27.446548 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-141 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C12H19N3O6

DETAILS

Sigma Aldrich - 46124

Packaging
5 g in glass bottle