![CAS 69807-91-6 2-[3,5-Bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5095-jpgcontextbwfzdgvyfhjvb3r8mzgwmtv8aw1hz2uvanblz3xon2evadfklzg5mjkxnti1mzi1mtavqjuwotuuanbnfdkwotvkndizm2e3zmi0mze0nmyzndq4yjg5zjliody2nwyzywnlzmrmyjvlmwe1ngnmndhknta4zgy0otezztc.jpeg)
CAS RN: 69807-91-6
2-[3,5-Bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- Product code: SSC-179580
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: 25g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
69807-91-6 / 2-[3,5-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
69807-91-6
Multi CAS
Yes
Molecular Formula
BC14F6H15O2
Molecular Weight
340.070000
Exact Mass
340.106929
InChI
InChI=1S/C14H15BF6O2/c1-11(2)12(3,4)23-15(22-11)10-6-8(13(16,17)18)5-9(7-10)14(19,20)21/h5-7H,1-4H3
InChIKey
GGMXSSNJKVWXMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.16
TPSA
18.46
LogP / Solubility
WLOGP
4.02
MLOGP
3.56
XLogP3
4.02
Consensus LogP
3.87
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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