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 | Shenzhen | Inquiry |
957060-82-1 / (2,3-difluoro-5-nitrophenyl)boronic acid
Basic Information
CAS
957060-82-1
Multi CAS
No
Molecular Formula
BC6F2H4NO4
Molecular Weight
202.910000
Exact Mass
203.020144
InChI
InChI=1S/C6H4BF2NO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2,11-12H
InChIKey
AARSYRVYLRWEBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
42.84
TPSA
83.6
LogP / Solubility
WLOGP
-0.45
MLOGP
-0.39
XLogP3
-0.45
Consensus LogP
-0.43
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.28
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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