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 | Shenzhen | Inquiry |
125545-96-2 / 4-oxo-1H-pyridine-2-carboxylic acid;hydrobromide
Basic Information
CAS
125545-96-2
Multi CAS
No
Molecular Formula
C6H6BrNO3
Molecular Weight
220.020000
Exact Mass
218.953110
SMILES
C1=CNC(=CC1=O)C(=O)O.Br
InChI
InChI=1S/C6H5NO3.BrH/c8-4-1-2-7-5(3-4)6(9)10;/h1-3H,(H,7,8)(H,9,10);1H
InChIKey
VPWZSFKFYCXGNB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.34
TPSA
70.16
LogP / Solubility
WLOGP
0.65
MLOGP
0.58
XLogP3
0.65
Consensus LogP
0.63
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-3.6
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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MANGANESE(III) 5 10 15 20-TETRA(4-PYRID&
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