CAS RN: 957120-28-4
6-Bromo-2-chloro-3-methylphenylboronic acid
- Product code: SSC-211333
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 |
957120-28-4 / (6-bromo-2-chloro-3-methylphenyl)boronic acid
Basic Information
CAS
957120-28-4
Multi CAS
No
Molecular Formula
C7H7BBRCLO2
Molecular Weight
249.300000
Exact Mass
247.941100
InChI
InChI=1S/C7H7BBrClO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
InChIKey
PULIDPRGYYCQEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.71
TPSA
40.46
LogP / Solubility
WLOGP
1.09
MLOGP
0.97
XLogP3
1.09
Consensus LogP
1.05
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.47
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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