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CAS 2112731-81-2 N-(Azido-PEG2)-N-bis(PEG4-t-butyl ester) molecular structure lightbox
CAS RN: 2112731-81-2

N-(Azido-PEG2)-N-bis(PEG4-t-butyl ester)

  • Product code: SSC-100857
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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: 0.25g
  • 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 2112731-81-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry

2112731-81-2 / tert-butyl 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2112731-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112731-81-2
Multi CAS
No
Molecular Formula
C36H70N4O14
Molecular Weight
783.000000
Exact Mass
782.488853
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCOCCN(CCOCCOCCN=[N+]=[N-])CCOCCOCCOCCOCCC(=O)OC(C)(C)C
InChI
InChI=1S/C36H70N4O14/c1-35(2,3)53-33(41)7-13-43-19-25-49-29-31-51-27-23-47-17-11-40(10-16-46-22-21-45-15-9-38-39-37)12-18-48-24-28-52-32-30-50-26-20-44-14-8-34(42)54-36(4,5)6/h7-32H2,1-6H3
InChIKey
QMUHVUPHHRSFNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.94
Rotatable bonds
39
H-bond acceptors
16
Molar refractivity
199.57
TPSA
196.9

LogP / Solubility

WLOGP
3.23
MLOGP
2.91
XLogP3
1.3
Consensus LogP
2.48
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.11
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.2

Drug-likeness / Medicinal Chemistry

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

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