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CAS 2112737-20-7 N-(Azido-PEG4)-N-Boc-PEG4-t-butyl ester molecular structure lightbox
CAS RN: 2112737-20-7

N-(Azido-PEG4)-N-Boc-PEG4-t-butyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250320 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2112737-20-7
  • Purity/Analytical Methods: >99.0%
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2112737-20-7 / tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2112737-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2112737-20-7
Multi CAS
No
Molecular Formula
C30H58N4O12
Molecular Weight
666.800000
Exact Mass
666.405123
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCN=[N+]=[N-])C(=O)OC(C)(C)C
InChI
InChI=1S/C30H58N4O12/c1-29(2,3)45-27(35)7-11-37-15-19-41-23-25-43-21-17-39-13-9-34(28(36)46-30(4,5)6)10-14-40-18-22-44-26-24-42-20-16-38-12-8-32-33-31/h7-26H2,1-6H3
InChIKey
UZLWOPHRHVEWLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.93
Rotatable bonds
30
H-bond acceptors
13
Molar refractivity
168.83
TPSA
178.44

LogP / Solubility

WLOGP
3.4
MLOGP
3.05
XLogP3
1.6
Consensus LogP
2.68
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.41
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)
-4.37

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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