CAS RN: 83199-81-9
2-Pyridinecarboxylicacid,3-methyl-,1-oxide(9CI)
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.20260426 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS83199-81-9
- Purity/Analytical Methods: >99.0%
83199-81-9 / 3-methyl-1-oxidopyridin-1-ium-2-carboxylic acid
Basic Information
CAS
83199-81-9
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
InChI
InChI=1S/C7H7NO3/c1-5-3-2-4-8(11)6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey
GWTAIBYPPWDZJW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.1
TPSA
64.24
LogP / Solubility
WLOGP
0.33
MLOGP
0.28
XLogP3
0.6
Consensus LogP
0.4
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
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)
-3.42
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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