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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
852228-14-9 / (2,5-dibromo-3-pyridinyl)boronic acid
Basic Information
CAS
852228-14-9
Multi CAS
No
Molecular Formula
C5H4BBR2NO2
Molecular Weight
280.710000
Exact Mass
280.868130
InChI
InChI=1S/C5H4BBr2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H
InChIKey
CBWWZYPUCZRZGD-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
49.46
TPSA
53.35
LogP / Solubility
WLOGP
0.29
MLOGP
0.26
XLogP3
0.29
Consensus LogP
0.28
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-4.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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