![CAS 24966-30-1 2-(Benzo[d][1,3]dioxol-5-yl)-3-oxobutanenitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/24966-30-1.gif)
CAS RN: 24966-30-1
2-(Benzo[d][1,3]dioxol-5-yl)-3-oxobutanenitrile
- Product code: SSC-120310
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
24966-30-1 / 2-(1,3-benzodioxol-5-yl)-3-oxobutanenitrile
Basic Information
CAS
24966-30-1
Multi CAS
No
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
SMILES
CC(=O)C(C#N)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H9NO3/c1-7(13)9(5-12)8-2-3-10-11(4-8)15-6-14-10/h2-4,9H,6H2,1H3
InChIKey
PZRYREKIARPSKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
51.6
TPSA
59.32
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
1.5
Consensus LogP
1.51
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
