CAS RN: 4210-32-6
4-tert-Butylbenzonitrile
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
- Product code: SSC-150427
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: 100g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
4210-32-6 / 4-tert-butylbenzonitrile
Basic Information
CAS
4210-32-6
Multi CAS
Yes
Molecular Formula
C11H13N
Molecular Weight
159.230000
Exact Mass
159.104799
InChI
InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
InChIKey
IIZURLNRIMKEDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
49.86
TPSA
23.79
LogP / Solubility
WLOGP
2.86
MLOGP
2.51
XLogP3
3.4
Consensus LogP
2.92
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
