![CAS 2222115-55-9 Benzoic acid, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methyl-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2222115-55-9.gif)
CAS RN: 2222115-55-9
Benzoic acid, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methyl-, methyl ester
- Product code: SSC-106845
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 | Shanghai | Inquiry |
2222115-55-9 / methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-methylbenzoate
Basic Information
CAS
2222115-55-9
Multi CAS
No
Molecular Formula
C15H24O3Si
Molecular Weight
280.430000
Exact Mass
280.149471
SMILES
CC1=C(C=CC(=C1)O[Si](C)(C)C(C)(C)C)C(=O)OC
InChI
InChI=1S/C15H24O3Si/c1-11-10-12(8-9-13(11)14(16)17-5)18-19(6,7)15(2,3)4/h8-10H,1-7H3
InChIKey
NJZCELPGGBPFEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
80.34
TPSA
35.53
LogP / Solubility
WLOGP
4.17
MLOGP
3.68
XLogP3
4.17
Consensus LogP
4.01
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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