CAS RN: 1820717-35-8
Azido-PEG1-CH2CO2tBu
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1820717-35-8
- Purity/Analytical Methods: >99.0%
1820717-35-8 / tert-butyl 2-(2-azidoethoxy)acetate
Basic Information
CAS
1820717-35-8
Multi CAS
No
Molecular Formula
C8H15N3O3
Molecular Weight
201.220000
Exact Mass
201.111341
SMILES
CC(C)(C)OC(=O)COCCN=[N+]=[N-]
InChI
InChI=1S/C8H15N3O3/c1-8(2,3)14-7(12)6-13-5-4-10-11-9/h4-6H2,1-3H3
InChIKey
VYUUTJWBKOGROL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
50.68
TPSA
84.29
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.9
Consensus LogP
1.67
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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