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CAS 2100306-69-0 N-(t-butyl ester-PEG2)-N-bis(PEG2-propargyl) molecular structure lightbox
CAS RN: 2100306-69-0

N-(t-butyl ester-PEG2)-N-bis(PEG2-propargyl)

  • Product code: SSC-099876
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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 2100306-69-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry

2100306-69-0 / tert-butyl 3-[2-[2-[bis[2-(2-prop-2-ynoxyethoxy)ethyl]amino]ethoxy]ethoxy]propanoate

Standard CAS: 2100306-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2100306-69-0
Multi CAS
No
Molecular Formula
C25H43NO8
Molecular Weight
485.600000
Exact Mass
485.298867
SMILES
CC(C)(C)OC(=O)CCOCCOCCN(CCOCCOCC#C)CCOCCOCC#C
InChI
InChI=1S/C25H43NO8/c1-6-12-28-18-21-31-15-9-26(10-16-32-22-19-29-13-7-2)11-17-33-23-20-30-14-8-24(27)34-25(3,4)5/h1-2H,8-23H2,3-5H3
InChIKey
SNTDJGZACCWQRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.8
Rotatable bonds
23
H-bond acceptors
9
Molar refractivity
129.48
TPSA
84.92

LogP / Solubility

WLOGP
1.39
MLOGP
1.25
XLogP3
0.4
Consensus LogP
1.01
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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