CAS RN: 3839-22-3
2-CYANOBENZOIC ACID
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: SSC-146017
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: 1g, 5g, 10g, 25g, 100g, 500g
- Available purity: ≥96%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 1g | ≥96% | 5 In Stock | Hong Kong | Inquiry |
| 5g | ≥96% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥96% | 5 In Stock | Shanghai | Inquiry |
| 25g | ≥96% | 5 In Stock | Shanghai | Inquiry |
| 100g | ≥96% | 3 In Stock | Shanghai | Inquiry |
| 500g | ≥96% | 0 Out of Stock | Shenzhen | Inquiry |
3839-22-3 / 2-cyanobenzoic acid
Basic Information
CAS
3839-22-3
Multi CAS
Yes
Molecular Formula
C8H5NO2
Molecular Weight
147.130000
Exact Mass
147.032028
InChI
InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
InChIKey
DTNSDCJFTHMDAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.12
TPSA
61.09
LogP / Solubility
WLOGP
1.26
MLOGP
1.1
XLogP3
1.2
Consensus LogP
1.19
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-2.73
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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