Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 25g, 1g, 10g, 5g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 1g | ≥98% | 4 In Stock | Hong Kong | Inquiry |
| 10g | ≥98% | 4 In Stock | Shenzhen | Inquiry |
| 5g | ≥98% | 1 In Stock | Shenzhen | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
4421-09-4 / 1,3-benzodioxole-5-carbonitrile
Basic Information
CAS
4421-09-4
Multi CAS
Yes
Molecular Formula
C8H5NO2
Molecular Weight
147.130000
Exact Mass
147.032028
InChI
InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
InChIKey
PKRWWZCDLJSJIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
3
Molar refractivity
37.28
TPSA
42.25
LogP / Solubility
WLOGP
1.29
MLOGP
1.13
XLogP3
1.3
Consensus LogP
1.24
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
