CAS RN: 172531-36-1
N3-PEG3-CH2COOtBu
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS172531-36-1
- Purity/Analytical Methods: >99.0%
172531-36-1 / tert-butyl 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetate
Basic Information
CAS
172531-36-1
Multi CAS
No
Molecular Formula
C12H23N3O5
Molecular Weight
289.330000
Exact Mass
289.163771
SMILES
CC(C)(C)OC(=O)COCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C12H23N3O5/c1-12(2,3)20-11(16)10-19-9-8-18-7-6-17-5-4-14-15-13/h4-10H2,1-3H3
InChIKey
HMWOUJOCAQZURC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.92
Rotatable bonds
11
H-bond acceptors
6
Molar refractivity
72.32
TPSA
102.75
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
1.6
Consensus LogP
1.6
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
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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