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CAS 2221948-96-3 Bis-peg25-nhs ester molecular structure lightbox
CAS RN: 2221948-96-3

Bis-peg25-nhs ester

  • Product code: SSC-106820
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • 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 2221948-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2221948-96-3 / (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-[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]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2221948-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2221948-96-3
Multi CAS
No
Molecular Formula
C62H112N2O33
Molecular Weight
1413.500000
Exact Mass
1412.714734
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C62H112N2O33/c65-57-1-2-58(66)63(57)96-61(69)5-7-71-9-11-73-13-15-75-17-19-77-21-23-79-25-27-81-29-31-83-33-35-85-37-39-87-41-43-89-45-47-91-49-51-93-53-55-95-56-54-94-52-50-92-48-46-90-44-42-88-40-38-86-36-34-84-32-30-82-28-26-80-24-22-78-20-18-76-16-14-74-12-10-72-8-6-62(70)97-64-59(67)3-4-60(64)68/h1-56H2
InChIKey
JPTYKIPGEDAOCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
97
Fraction Csp3
0.9
Rotatable bonds
80
H-bond acceptors
33
Molar refractivity
334.07
TPSA
358.11

LogP / Solubility

WLOGP
-0.6
MLOGP
-0.39
XLogP3
-5.6
Consensus LogP
-2.2
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-10.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.95
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)
-11.77

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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