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CAS 1398044-56-8 2-(Azido-PEG2-amido)-1,3-bis-(tert-butyldimethylsilanoxy)propane molecular structure lightbox
CAS RN: 1398044-56-8

2-(Azido-PEG2-amido)-1,3-bis-(tert-butyldimethylsilanoxy)propane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250509 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1398044-56-8
  • Purity/Analytical Methods: >99.0%
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1398044-56-8 / 3-[2-(2-azidoethoxy)ethoxy]-N-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl]propanamide

Standard CAS: 1398044-56-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1398044-56-8
Multi CAS
No
Molecular Formula
C22H48N4O5Si2
Molecular Weight
504.800000
Exact Mass
504.316324
SMILES
CC(C)(C)[Si](C)(C)OCC(CO[Si](C)(C)C(C)(C)C)NC(=O)CCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C22H48N4O5Si2/c1-21(2,3)32(7,8)30-17-19(18-31-33(9,10)22(4,5)6)25-20(27)11-13-28-15-16-29-14-12-24-26-23/h19H,11-18H2,1-10H3,(H,25,27)
InChIKey
BZLKQVQAFKXCQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.95
Rotatable bonds
16
H-bond acceptors
6
H-bond donors
1
Molar refractivity
138.5
TPSA
114.78

LogP / Solubility

WLOGP
5.25
MLOGP
4.66
XLogP3
5.25
Consensus LogP
5.05
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.22
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
Yes
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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