CAS RN: 1218790-07-8
2-(4-(Benzyloxy)-2-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- Product code: SSC-024647
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 |
1218790-07-8 / 4,4,5,5-tetramethyl-2-[4-phenylmethoxy-2-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
Basic Information
CAS
1218790-07-8
Multi CAS
No
Molecular Formula
C20H22BF3O3
Molecular Weight
378.200000
Exact Mass
378.161409
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)OCC3=CC=CC=C3)C(F)(F)F
InChI
InChI=1S/C20H22BF3O3/c1-18(2)19(3,4)27-21(26-18)17-11-10-15(12-16(17)20(22,23)24)25-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKey
JRYFOOSOBHSJOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
97.93
TPSA
27.69
LogP / Solubility
WLOGP
4.58
MLOGP
4.05
XLogP3
4.58
Consensus LogP
4.4
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77
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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