CAS RN: 22346-75-4
4-PYRIDYLCARBINOL N-OXIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250810 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS22346-75-4
- Purity/Analytical Methods: >99.0%
22346-75-4 / (1-oxidopyridin-1-ium-4-yl)methanol
Basic Information
CAS
22346-75-4
Multi CAS
No
Molecular Formula
C6H7NO2
Molecular Weight
125.130000
Exact Mass
125.047678
SMILES
C1=C[N+](=CC=C1CO)[O-]
InChI
InChI=1S/C6H7NO2/c8-5-6-1-3-7(9)4-2-6/h1-4,8H,5H2
InChIKey
ZJGXPKKVSNSGRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.32
TPSA
47.17
LogP / Solubility
WLOGP
-0.19
MLOGP
-0.17
XLogP3
-1
Consensus LogP
-0.45
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-0.45
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
Class (SILICOS-IT)
Very 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)
-3.62
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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