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CAS 2221948-98-5 Bis-PEG21-NHS ester molecular structure lightbox
CAS RN: 2221948-98-5

Bis-PEG21-NHS ester

  • Product code: SSC-106821
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2221948-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥97% 0 Out of Stock Hong Kong Inquiry
0.1g ≥97% 0 Out of Stock Hong Kong Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

2221948-98-5 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2221948-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2221948-98-5
Multi CAS
No
Molecular Formula
C54H96N2O29
Molecular Weight
1237.300000
Exact Mass
1236.609875
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C54H96N2O29/c57-49-1-2-50(58)55(49)84-53(61)5-7-63-9-11-65-13-15-67-17-19-69-21-23-71-25-27-73-29-31-75-33-35-77-37-39-79-41-43-81-45-47-83-48-46-82-44-42-80-40-38-78-36-34-76-32-30-74-28-26-72-24-22-70-20-18-68-16-14-66-12-10-64-8-6-54(62)85-56-51(59)3-4-52(56)60/h1-48H2
InChIKey
UFBYDMNXKUEOPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
85
Fraction Csp3
0.89
Rotatable bonds
68
H-bond acceptors
29
Molar refractivity
290.79
TPSA
321.19

LogP / Solubility

WLOGP
-0.67
MLOGP
-0.47
XLogP3
-5
Consensus LogP
-2.05
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-9.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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