![CAS 2254447-02-2 benzo[d][1,3]dioxole-5-carbonyl fluoride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2254447-02-2.gif)
CAS RN: 2254447-02-2
benzo[d][1,3]dioxole-5-carbonyl fluoride
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251118 | 100mg | Out of stock | Inquiry | |
| Batchno.20251208 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20260419 | 1g | In stock | Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250713 | 250mg | In stock | Shenzhen, Wuhan, Chengdu | Inquiry |
| Batchno.20251231 | 5g | In stock | Shenzhen | Inquiry |
- Product code: starshine_CAS2254447-02-2
- Purity/Analytical Methods: >99.0%
2254447-02-2 / 1,3-benzodioxole-5-carbonyl fluoride
Basic Information
CAS
2254447-02-2
Multi CAS
No
Molecular Formula
C8H5FO3
Molecular Weight
168.120000
Exact Mass
168.022272
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)F
InChI
InChI=1S/C8H5FO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKey
QKEALPNOCCMPEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38
TPSA
35.53
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.6
Consensus LogP
1.49
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-2.66
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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