CAS RN: 2096341-68-1
3-Bromo-5-chloro-2-methoxyphenylboronic 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.20250708 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2096341-68-1
- Purity/Analytical Methods: >99.0%
2096341-68-1 / (3-bromo-5-chloro-2-methoxyphenyl)boronic acid
Basic Information
CAS
2096341-68-1
Multi CAS
No
Molecular Formula
C7H7BBrClO3
Molecular Weight
265.300000
Exact Mass
263.936010
SMILES
B(C1=CC(=CC(=C1OC)Br)Cl)(O)O
InChI
InChI=1S/C7H7BBrClO3/c1-13-7-5(8(11)12)2-4(10)3-6(7)9/h2-3,11-12H,1H3
InChIKey
RLBSHQKQVPRDPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.53
TPSA
49.69
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
0.79
Consensus LogP
0.76
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.78
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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