CAS RN: 68716-50-7
2,4-DICHLOROPHENYLBORONIC ACID, PINACOL ESTER
- Product code: SSC-178405
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
68716-50-7 / 2-(2,4-dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
68716-50-7
Multi CAS
Yes
Molecular Formula
C12H15BCL2O2
Molecular Weight
273.000000
Exact Mass
272.054215
InChI
InChI=1S/C12H15BCl2O2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(14)7-10(9)15/h5-7H,1-4H3
InChIKey
SMSBTAPKLZZTAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
72.18
TPSA
18.46
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.29
Consensus LogP
3.16
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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