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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
887568-01-6 / 6-bromo-4-fluoro-1,2-dihydroindazol-3-one
Basic Information
CAS
887568-01-6
Multi CAS
No
Molecular Formula
BC7H4N2ORf
Molecular Weight
231.020000
Exact Mass
229.949100
InChI
InChI=1S/C7H4BrFN2O/c8-3-1-4(9)6-5(2-3)10-11-7(6)12/h1-2H,(H2,10,11,12)
InChIKey
YFEQEVZZMXXXTC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
2
Molar refractivity
46.58
TPSA
48.65
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.9
Consensus LogP
1.74
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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