![CAS 850411-07-3 [3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PHENOXY]-ACETIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/850411-07-3.gif)
CAS RN: 850411-07-3
[3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PHENOXY]-ACETIC ACID ETHYL ESTER
- Product code: SSC-192953
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
850411-07-3 / ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
Basic Information
CAS
850411-07-3
Multi CAS
Yes
Molecular Formula
BC16H23O5
Molecular Weight
306.200000
Exact Mass
306.163854
InChI
InChI=1S/C16H23BO5/c1-6-19-14(18)11-20-13-9-7-8-12(10-13)17-21-15(2,3)16(4,5)22-17/h7-10H,6,11H2,1-5H3
InChIKey
IUEPWIKFOCKVEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
84.29
TPSA
53.99
LogP / Solubility
WLOGP
1.93
MLOGP
1.71
XLogP3
1.93
Consensus LogP
1.86
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 850411-08-4 2-[3-([1,3]DIOXOLAN-2-YLMETHOXY)-PHENYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/850411-08-4.gif)
