CAS RN: 74121-99-6
Azetidin-3-ylacetate
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS74121-99-6
- Purity/Analytical Methods: >99.0%
74121-99-6 / azetidin-3-yl acetate
Basic Information
CAS
74121-99-6
Multi CAS
No
Molecular Formula
C5H9NO2
Molecular Weight
115.130000
Exact Mass
115.063329
InChI
InChI=1S/C5H9NO2/c1-4(7)8-5-2-6-3-5/h5-6H,2-3H2,1H3
InChIKey
FKSYYQMXMYAMOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
28.42
TPSA
38.33
LogP / Solubility
WLOGP
-0.48
MLOGP
-0.43
XLogP3
-0.5
Consensus LogP
-0.47
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
-0.16
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.13
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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