CAS RN: 85614-52-4
methyl 4-hydroxy-2-oxopyrrolidine-1-acetate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS85614-52-4
- Purity/Analytical Methods: >99.0%
85614-52-4 / methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetate
Basic Information
CAS
85614-52-4
Multi CAS
No
Molecular Formula
C7H11NO4
Molecular Weight
173.170000
Exact Mass
173.068808
InChI
InChI=1S/C7H11NO4/c1-12-7(11)4-8-3-5(9)2-6(8)10/h5,9H,2-4H2,1H3
InChIKey
YLLVYVFTLNSJMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.22
TPSA
66.84
LogP / Solubility
WLOGP
-1.25
MLOGP
-1.1
XLogP3
-1.3
Consensus LogP
-1.22
Class (ESOL)
Highly soluble
Log S (Ali)
-0.08
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.01
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 85644-59-3 3,6-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octane-6-acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/85644-59-3.gif)
