CAS RN: 524674-71-3
6-bromo-2-fluoro-3-(trifluoromethoxy)benzoic acid
- Product code: SSC-159574
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
524674-71-3 / 6-bromo-2-fluoro-3-(trifluoromethoxy)benzoic acid
Basic Information
CAS
524674-71-3
Multi CAS
No
Molecular Formula
BC8H3O3Rf4
Molecular Weight
303.000000
Exact Mass
301.920170
InChI
InChI=1S/C8H3BrF4O3/c9-3-1-2-4(16-8(11,12)13)6(10)5(3)7(14)15/h1-2H,(H,14,15)
InChIKey
PMHZGWJIYADKFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.74
TPSA
46.53
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
3.4
Consensus LogP
3.14
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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