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CAS 1253389-31-9 Azido-PEG3-CH2CO2Me molecular structure lightbox
CAS RN: 1253389-31-9

Azido-PEG3-CH2CO2Me

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250510 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1253389-31-9
  • Purity/Analytical Methods: >99.0%
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1253389-31-9 / methyl 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetate

Standard CAS: 1253389-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253389-31-9
Multi CAS
No
Molecular Formula
C9H17N3O5
Molecular Weight
247.250000
Exact Mass
247.116821
SMILES
COC(=O)COCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C9H17N3O5/c1-14-9(13)8-17-7-6-16-5-4-15-3-2-11-12-10/h2-8H2,1H3
InChIKey
LSDSMTUGTPBTDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.89
Rotatable bonds
11
H-bond acceptors
6
Molar refractivity
58.49
TPSA
102.75

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
0.6
Consensus LogP
0.53
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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