CAS RN: 22445-42-7
3,5-Dimethylbenzonitrile
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-109591
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: 10g, 1g, 5g, 25g, 100g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 10g | >97% | 5 In Stock | Beijing | Inquiry |
| 1g | >97% | 4 In Stock | Shanghai | Inquiry |
| 5g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 1 In Stock | Shenzhen | Inquiry |
22445-42-7 / 3,5-dimethylbenzonitrile
Basic Information
CAS
22445-42-7
Multi CAS
No
Molecular Formula
C9H9N
Molecular Weight
131.170000
Exact Mass
131.073499
SMILES
CC1=CC(=CC(=C1)C#N)C
InChI
InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3
InChIKey
YFKRLZLGVDDKAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
Molar refractivity
40.63
TPSA
23.79
LogP / Solubility
WLOGP
2.18
MLOGP
1.91
XLogP3
2.4
Consensus LogP
2.16
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 2244-60-2 10,11-DIHYDRO-DIBENZO[B,F][1,4]OXAZEPINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1462878.gif)
