![CAS 190771-22-3 3-[(TRIMETHYLSILYL)ETHYNYL]BENZONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190771-22-3.gif)
CAS RN: 190771-22-3
3-[(TRIMETHYLSILYL)ETHYNYL]BENZONITRILE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250206 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS190771-22-3
- Purity/Analytical Methods: >99.0%
190771-22-3 / 3-(2-trimethylsilylethynyl)benzonitrile
Basic Information
CAS
190771-22-3
Multi CAS
No
Molecular Formula
C12H13NSi
Molecular Weight
199.320000
Exact Mass
199.081726
SMILES
C[Si](C)(C)C#CC1=CC(=CC=C1)C#N
InChI
InChI=1S/C12H13NSi/c1-14(2,3)8-7-11-5-4-6-12(9-11)10-13/h4-6,9H,1-3H3
InChIKey
QEZDMZVLNWSJSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
61.38
TPSA
23.79
LogP / Solubility
WLOGP
2.79
MLOGP
2.45
XLogP3
2.79
Consensus LogP
2.68
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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