CAS RN: 912569-68-7
3-(Phenoxymethyl)benzeneboronic acid, pinacol ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250404 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS912569-68-7
- Purity/Analytical Methods: >99.0%
912569-68-7 / 4,4,5,5-tetramethyl-2-[3-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane
Basic Information
CAS
912569-68-7
Multi CAS
No
Molecular Formula
BC19H23O3
Molecular Weight
310.200000
Exact Mass
310.174025
InChI
InChI=1S/C19H23BO3/c1-18(2)19(3,4)23-20(22-18)16-10-8-9-15(13-16)14-21-17-11-6-5-7-12-17/h5-13H,14H2,1-4H3
InChIKey
AFDZGEOQKHIWKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
92.93
TPSA
27.69
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
3.56
Consensus LogP
3.42
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
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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