CAS RN: 96220-15-4
3-(4-Ethylphenyl)-3-oxopropanenitrile
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.20250225 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS96220-15-4
- Purity/Analytical Methods: >99.0%
96220-15-4 / 3-(4-ethylphenyl)-3-oxopropanenitrile
Basic Information
CAS
96220-15-4
Multi CAS
No
Molecular Formula
C11H11NO
Molecular Weight
173.210000
Exact Mass
173.084064
InChI
InChI=1S/C11H11NO/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-6H,2,7H2,1H3
InChIKey
WIHQQWBHEUCYCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
50.38
TPSA
40.86
LogP / Solubility
WLOGP
2.35
MLOGP
2.06
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-2.11
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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