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CAS 1196733-06-8 Propargyl-PEG8-N3 molecular structure lightbox
CAS RN: 1196733-06-8

Propargyl-PEG8-N3

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251102 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1196733-06-8
  • Purity/Analytical Methods: >99.0%
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1196733-06-8 / 3-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-yne

Azido-PEG8-propargyl | 1-azido-3,6,9,12,15,18,21,24-octaoxaheptacos-26-yne | orb1984861

Standard CAS: 1196733-06-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196733-06-8
Multi CAS
No
Molecular Formula
C19H35N3O8
Molecular Weight
433.500000
Exact Mass
433.242415
SMILES
C#CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C19H35N3O8/c1-2-4-23-6-8-25-10-12-27-14-16-29-18-19-30-17-15-28-13-11-26-9-7-24-5-3-21-22-20/h1H,3-19H2
InChIKey
QDDPIAVPDQNYOJ-UHFFFAOYSA-N
Synonyms
Azido-PEG8-propargyl 1-azido-3,6,9,12,15,18,21,24-octaoxaheptacos-26-yne orb1984861 SCHEMBL16151456 QDDPIAVPDQNYOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.89
Rotatable bonds
25
H-bond acceptors
9
Molar refractivity
109.4
TPSA
122.6

LogP / Solubility

WLOGP
1.06
MLOGP
0.96
XLogP3
0.1
Consensus LogP
0.71
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-6.36
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)
-4.61

Drug-likeness / Medicinal Chemistry

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

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