2,5-dioxopyrrolidin-1-yl N-(4-{[(tert-butoxy)carbonyl]amino}phenyl)carbamate

• ChemBase ID: 156723
• Molecular Formular: C16H19N3O6
• Molecular Mass: 349.33856
• Monoisotopic Mass: 349.12738534
• SMILES: CC(C)(C)OC(=O)Nc1ccc(cc1)NC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)OC(C)(C)C)ON1C(=O)CCC1=O
• InChI: InChI=1S/C16H19N3O6/c1-16(2,3)24-14(22)17-10-4-6-11(7-5-10)18-15(23)25-19-12(20)8-9-13(19)21/h4-7H,8-9H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: QKQRPHYNQKGELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl N-(4-{[(tert-butoxy)carbonyl]amino}phenyl)carbamate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl N-{4-[(tert-butoxycarbonyl)amino]phenyl}carbamate
• Synonyms: tert-Butyl N-succinimidyl N,N′-(p-phenylene)dicarbamate; N-琥珀酰亚胺基 N,N′-(对亚苯基)二(氨基甲酸)叔丁酯

Database IDs

• CAS Number: 402825-01-8
• MDL Number: MFCD01863106
• PubChem SID: 24887310; 162250860
• PubChem CID: 5178180

CALCULATED PROPERTIES

• Acid pKa: 12.455194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9648998
• LogD (pH = 7.4): 1.9648962
• Log P: 1.9648998
• Molar Refractivity: 88.6215 cm^3
• Polarizability: 33.228924 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~190 °C (dec.)

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% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C16H19N3O6