CAS RN: 1619-56-3
ethyl 2-cyano-2-ethylbutyrate
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.20251215 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1619-56-3
- Purity/Analytical Methods: >99.0%
1619-56-3 / ethyl 2-cyano-2-ethylbutanoate
Basic Information
CAS
1619-56-3
Multi CAS
No
Molecular Formula
C9H15NO2
Molecular Weight
169.220000
Exact Mass
169.110279
SMILES
CCC(CC)(C#N)C(=O)OCC
InChI
InChI=1S/C9H15NO2/c1-4-9(5-2,7-10)8(11)12-6-3/h4-6H2,1-3H3
InChIKey
MYPRYLUIKAKSET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
45.26
TPSA
50.09
LogP / Solubility
WLOGP
1.88
MLOGP
1.65
XLogP3
2
Consensus LogP
1.84
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.42
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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