tert-butyl N-[6-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)hexyl]carbamate

• ChemBase ID: 156113
• Molecular Formular: C16H27N3O6
• Molecular Mass: 357.40208
• Monoisotopic Mass: 357.1899856
• SMILES: CC(C)(C)OC(=O)NCCCCCCNC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)NCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27N3O6/c1-16(2,3)24-14(22)17-10-6-4-5-7-11-18-15(23)25-19-12(20)8-9-13(19)21/h4-11H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: KQTQUAPEZDVTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)hexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)hexyl]carbamate
• Synonyms: tert-Butyl N-succinimidyl N,N′-hexamethylenedicarbamate; N-琥珀酰亚胺基 N,N′-六亚甲基二(氨基甲酸)叔丁酯

Database IDs

• CAS Number: 401792-94-7
• MDL Number: MFCD00800289
• PubChem SID: 162250251
• PubChem CID: 3428972

CALCULATED PROPERTIES

• Acid pKa: 13.927925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1979436
• LogD (pH = 7.4): 1.1979434
• Log P: 1.1979436
• Molar Refractivity: 88.3057 cm^3
• Polarizability: 34.71741 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125 °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% (N)
• Grade: purum
• Empirical Formula (Hill Notation): C16H27N3O6