CAS RN: 2225178-33-4
5-(METHOXYCARBONYL)-2-BROMOPHENYLBORONIC 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.20250430 | 10mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2225178-33-4
- Purity/Analytical Methods: >99.0%
2225178-33-4 / (2-bromo-5-methoxycarbonylphenyl)boronic acid
Basic Information
CAS
2225178-33-4
Multi CAS
No
Molecular Formula
C8H8BBrO4
Molecular Weight
258.860000
Exact Mass
257.969900
SMILES
B(C1=C(C=CC(=C1)C(=O)OC)Br)(O)O
InChI
InChI=1S/C8H8BBrO4/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,12-13H,1H3
InChIKey
DISRQTOWJXBYLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.31
TPSA
66.76
LogP / Solubility
WLOGP
-0.08
MLOGP
-0.07
XLogP3
-0.08
Consensus LogP
-0.08
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-4.36
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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