CAS RN: 2096335-18-9
5-Chloro-3-fluoro-4-isopropoxyphenylboronic 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.20251213 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2096335-18-9
- Purity/Analytical Methods: >99.0%
2096335-18-9 / (3-chloro-5-fluoro-4-propan-2-yloxyphenyl)boronic acid
Basic Information
CAS
2096335-18-9
Multi CAS
No
Molecular Formula
C9H11BClFO3
Molecular Weight
232.440000
Exact Mass
232.047380
SMILES
B(C1=CC(=C(C(=C1)Cl)OC(C)C)F)(O)O
InChI
InChI=1S/C9H11BClFO3/c1-5(2)15-9-7(11)3-6(10(13)14)4-8(9)12/h3-5,13-14H,1-2H3
InChIKey
FFHISCUVPDXONS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57
TPSA
49.69
LogP / Solubility
WLOGP
0.95
MLOGP
0.84
XLogP3
0.95
Consensus LogP
0.91
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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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