CAS RN: 676593-23-0
5,5-dimethyl-2-(4-ethenylphenyl)-1,3,2-dioxaborinane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250506 | 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS676593-23-0
- Purity/Analytical Methods: >99.0%
676593-23-0 / 2-(4-ethenylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
Basic Information
CAS
676593-23-0
Multi CAS
No
Molecular Formula
BC13H17O2
Molecular Weight
216.090000
Exact Mass
216.132160
InChI
InChI=1S/C13H17BO2/c1-4-11-5-7-12(8-6-11)14-15-9-13(2,3)10-16-14/h4-8H,1,9-10H2,2-3H3
InChIKey
OYGZETQPYJJBKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.61
TPSA
18.46
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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