CAS RN: 827605-29-8
1,3,2-Dioxaborinane, 2-(4-chlorophenyl)-5,5-dimethyl-
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.20260516 | 250mg / 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS827605-29-8
- Purity/Analytical Methods: >99.0%
827605-29-8 / 2-(4-chlorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
Basic Information
CAS
827605-29-8
Multi CAS
Yes
Molecular Formula
C11H14BCLO2
Molecular Weight
224.490000
Exact Mass
224.077538
InChI
InChI=1S/C11H14BClO2/c1-11(2)7-14-12(15-8-11)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3
InChIKey
OHPJVGZKIQIBRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.53
TPSA
18.46
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.59
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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