CAS RN: 2225155-54-2
3-Chloro-5-bromo-6-methylphenylboronic acid
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.20260423 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2225155-54-2
- Purity/Analytical Methods: >99.0%
2225155-54-2 / (3-bromo-5-chloro-2-methylphenyl)boronic acid
Basic Information
CAS
2225155-54-2
Multi CAS
No
Molecular Formula
C7H7BBrClO2
Molecular Weight
249.300000
Exact Mass
247.941100
SMILES
B(C1=CC(=CC(=C1C)Br)Cl)(O)O
InChI
InChI=1S/C7H7BBrClO2/c1-4-6(8(11)12)2-5(10)3-7(4)9/h2-3,11-12H,1H3
InChIKey
WKNAHGIPFTUHME-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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