CAS RN: 1369926-76-0
Benzonitrile, 4-chloro-3-(1,1-dimethylethyl)-
- Product code: SSC-046466
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 |
1369926-76-0 / 3-tert-butyl-4-chlorobenzonitrile
Basic Information
CAS
1369926-76-0
Multi CAS
No
Molecular Formula
C11H12ClN
Molecular Weight
193.670000
Exact Mass
193.065827
SMILES
CC(C)(C)C1=C(C=CC(=C1)C#N)Cl
InChI
InChI=1S/C11H12ClN/c1-11(2,3)9-6-8(7-13)4-5-10(9)12/h4-6H,1-3H3
InChIKey
IJMHAAVKOOXLFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
54.87
TPSA
23.79
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
3.9
Consensus LogP
3.5
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-1.41
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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