CAS RN: 2096334-30-2
3-Chloro-4-ethoxy-5-fluorophenylboronic 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.20250129 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2096334-30-2
- Purity/Analytical Methods: >99.0%
2096334-30-2 / (3-chloro-4-ethoxy-5-fluorophenyl)boronic acid
Basic Information
CAS
2096334-30-2
Multi CAS
No
Molecular Formula
C8H9BClFO3
Molecular Weight
218.420000
Exact Mass
218.031730
SMILES
B(C1=CC(=C(C(=C1)Cl)OCC)F)(O)O
InChI
InChI=1S/C8H9BClFO3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4,12-13H,2H2,1H3
InChIKey
AAPPGBQQZJDSBE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.4
TPSA
49.69
LogP / Solubility
WLOGP
0.56
MLOGP
0.49
XLogP3
0.56
Consensus LogP
0.54
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-3.66
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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