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CAS 1258939-39-7 NH-(PEG3-azide)2 molecular structure lightbox
CAS RN: 1258939-39-7

NH-(PEG3-azide)2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1258939-39-7
  • Purity/Analytical Methods: >99.0%
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1258939-39-7 / 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]ethanamine

Standard CAS: 1258939-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1258939-39-7
Multi CAS
No
Molecular Formula
C16H33N7O6
Molecular Weight
419.480000
Exact Mass
419.249232
SMILES
C(COCCOCCOCCN=[N+]=[N-])NCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C16H33N7O6/c17-22-20-3-7-26-11-15-28-13-9-24-5-1-19-2-6-25-10-14-29-16-12-27-8-4-21-23-18/h19H,1-16H2
InChIKey
APYUGXCRFRUVCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
1
Rotatable bonds
24
H-bond acceptors
9
H-bond donors
1
Molar refractivity
105.81
TPSA
164.93

LogP / Solubility

WLOGP
1.3
MLOGP
1.17
XLogP3
0.7
Consensus LogP
1.06
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-6.34
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
No
Log Kp (skin permeation)
-4.36

Drug-likeness / Medicinal Chemistry

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

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