![CAS 33522-14-4 1-Benzo[1,3]dioxol-5-yl-cyclopropanecarbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/33522-14-4.gif)
CAS RN: 33522-14-4
1-Benzo[1,3]dioxol-5-yl-cyclopropanecarbonitrile
- Product code: SSC-139636
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
33522-14-4 / 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
Basic Information
CAS
33522-14-4
Multi CAS
Yes
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
InChI
InChI=1S/C11H9NO2/c12-6-11(3-4-11)8-1-2-9-10(5-8)14-7-13-9/h1-2,5H,3-4,7H2
InChIKey
VWWFPPDVEFZZCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.09
TPSA
42.25
LogP / Solubility
WLOGP
1.97
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.87
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
