CAS RN: 2096335-81-6
2-Chloro-5-methoxy-4-methylbenzeneboronic 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.20260330 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2096335-81-6
- Purity/Analytical Methods: >99.0%
2096335-81-6 / (2-chloro-5-methoxy-4-methylphenyl)boronic acid
Basic Information
CAS
2096335-81-6
Multi CAS
No
Molecular Formula
C8H10BClO3
Molecular Weight
200.430000
Exact Mass
200.041152
SMILES
B(C1=CC(=C(C=C1Cl)C)OC)(O)O
InChI
InChI=1S/C8H10BClO3/c1-5-3-7(10)6(9(11)12)4-8(5)13-2/h3-4,11-12H,1-2H3
InChIKey
SGXKFHANCRFZQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.57
TPSA
49.69
LogP / Solubility
WLOGP
0.34
MLOGP
0.3
XLogP3
0.34
Consensus LogP
0.33
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-3.7
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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![CAS 2096337-75-4 2-[4-Bromo-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096337-75-4.png)
