CAS RN: 179120-53-7
(4-Bromo-3-Chlorophenoxy)(Tert-Butyl)Dimethylsilane
- Product code: SSC-079815
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 | Beijing | Inquiry |
179120-53-7 / (4-bromo-3-chlorophenoxy)-tert-butyl-dimethylsilane
Basic Information
CAS
179120-53-7
Multi CAS
No
Molecular Formula
C12H18BrClOSi
Molecular Weight
321.710000
Exact Mass
319.999880
SMILES
CC(C)(C)[Si](C)(C)OC1=CC(=C(C=C1)Br)Cl
InChI
InChI=1S/C12H18BrClOSi/c1-12(2,3)16(4,5)15-9-6-7-10(13)11(14)8-9/h6-8H,1-5H3
InChIKey
GAVGYRAGBGVASR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
76.98
TPSA
9.23
LogP / Solubility
WLOGP
5.49
MLOGP
4.84
XLogP3
5.49
Consensus LogP
5.27
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.79
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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