CAS RN: 51453-79-3
4-Azidobutyric acid ethyl ester
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS51453-79-3
- Purity/Analytical Methods: >99.0%
51453-79-3 / ethyl 4-azidobutanoate
Basic Information
CAS
51453-79-3
Multi CAS
No
Molecular Formula
C6H11N3O2
Molecular Weight
157.170000
Exact Mass
157.085127
InChI
InChI=1S/C6H11N3O2/c1-2-11-6(10)4-3-5-8-9-7/h2-5H2,1H3
InChIKey
ZPQNOPCJUCMNTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
39.88
TPSA
75.06
LogP / Solubility
WLOGP
1.64
MLOGP
1.44
XLogP3
1.7
Consensus LogP
1.59
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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