CAS RN: 1050611-00-1
(3-cyanooxetan-3-yl)acetic acid ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251004 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1050611-00-1
- Purity/Analytical Methods: >99.0%
1050611-00-1 / ethyl 2-(3-cyanooxetan-3-yl)acetate
ethyl 2-(3-cyanooxetan-3-yl)acetate | (3-cyanooxetan-3-yl)acetic acid ethyl ester | MFCD21758444
Basic Information
CAS
1050611-00-1
Multi CAS
No
Molecular Formula
C8H11NO3
Molecular Weight
169.180000
Exact Mass
169.073893
SMILES
CCOC(=O)CC1(COC1)C#N
InChI
InChI=1S/C8H11NO3/c1-2-12-7(10)3-8(4-9)5-11-6-8/h2-3,5-6H2,1H3
InChIKey
SYNYAGSGTWDAFK-UHFFFAOYSA-N
Synonyms
ethyl 2-(3-cyanooxetan-3-yl)acetate
(3-cyanooxetan-3-yl)acetic acid ethyl ester
MFCD21758444
SCHEMBL1978033
ethyl2-(3-cyanooxetan-3-yl)acetate
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
40.12
TPSA
59.32
LogP / Solubility
WLOGP
0.48
MLOGP
0.42
XLogP3
-0.4
Consensus LogP
0.17
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
Class (SILICOS-IT)
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)
-3.41
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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