CAS RN: 142832-29-9
2-Pyridinecarboxylic acid, 6-chloro-, 1-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.20251202 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS142832-29-9
- Purity/Analytical Methods: >99.0%
142832-29-9 / 6-chloro-1-oxidopyridin-1-ium-2-carboxylic acid
Basic Information
CAS
142832-29-9
Multi CAS
No
Molecular Formula
C6H4ClNO3
Molecular Weight
173.550000
Exact Mass
172.987971
SMILES
C1=CC(=[N+](C(=C1)Cl)[O-])C(=O)O
InChI
InChI=1S/C6H4ClNO3/c7-5-3-1-2-4(6(9)10)8(5)11/h1-3H,(H,9,10)
InChIKey
BGVKARJOUAWGSR-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
1
Molar refractivity
37.37
TPSA
64.24
LogP / Solubility
WLOGP
0.67
MLOGP
0.59
XLogP3
1.2
Consensus LogP
0.82
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
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)
-3.3
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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