![CAS 1824096-71-0 3-(chloromethyl)-6-fluorobenzo[d]isoxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1824096-71-0.gif)
CAS RN: 1824096-71-0
3-(chloromethyl)-6-fluorobenzo[d]isoxazole
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.20250707 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1824096-71-0
- Purity/Analytical Methods: >99.0%
1824096-71-0 / 3-(chloromethyl)-6-fluoro-1,2-benzoxazole
Basic Information
CAS
1824096-71-0
Multi CAS
No
Molecular Formula
C8H5ClFNO
Molecular Weight
185.580000
Exact Mass
185.004370
SMILES
C1=CC2=C(C=C1F)ON=C2CCl
InChI
InChI=1S/C8H5ClFNO/c9-4-7-6-2-1-5(10)3-8(6)12-11-7/h1-3H,4H2
InChIKey
XSTIYYHJHIQOKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.52
TPSA
26.03
LogP / Solubility
WLOGP
2.71
MLOGP
2.38
XLogP3
2.2
Consensus LogP
2.43
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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