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 | Shenzhen | Inquiry |
951655-49-5 / (2-oxo-1H-pyridin-3-yl)boronic acid
Basic Information
CAS
951655-49-5
Multi CAS
Yes
Molecular Formula
BC5H6NO3
Molecular Weight
138.920000
Exact Mass
139.044073
InChI
InChI=1S/C5H6BNO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3,9-10H,(H,7,8)
InChIKey
GLZIGOHMFYRHAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
36.89
TPSA
73.32
LogP / Solubility
WLOGP
-1.95
MLOGP
-1.72
XLogP3
-1.95
Consensus LogP
-1.87
Log S (ESOL)
0.15
Class (ESOL)
Highly soluble
Log S (Ali)
0.71
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.93
Class (SILICOS-IT)
Highly 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)
-4.95
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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