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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
401816-16-8 / (2,6-difluoro-4-pyridinyl)boronic acid
Basic Information
CAS
401816-16-8
Multi CAS
No
Molecular Formula
BC5F2H4NO2
Molecular Weight
158.900000
Exact Mass
159.030315
InChI
InChI=1S/C5H4BF2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2,10-11H
InChIKey
KMEJCVYIVUQTSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
33.98
TPSA
53.35
LogP / Solubility
WLOGP
-0.96
MLOGP
-0.85
XLogP3
-0.96
Consensus LogP
-0.92
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-0.17
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.37
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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