CAS RN: 957066-13-6
2-(2-(Bromomethyl)-4-(trifluoromethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260201 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS957066-13-6
- Purity/Analytical Methods: >99.0%
957066-13-6 / 2-[2-(bromomethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
957066-13-6
Multi CAS
Yes
Molecular Formula
B2C14H17O3Rf3
Molecular Weight
380.990000
Exact Mass
380.040620
InChI
InChI=1S/C14H17BBrF3O3/c1-12(2)13(3,4)22-15(21-12)11-6-5-10(7-9(11)8-16)20-14(17,18)19/h5-7H,8H2,1-4H3
InChIKey
CJXUOEJTOXQAMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
81.47
TPSA
27.69
LogP / Solubility
WLOGP
3.78
MLOGP
3.35
XLogP3
3.78
Consensus LogP
3.64
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
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
Yes
Log Kp (skin permeation)
-2.36
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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