CAS RN: 31640-94-5
2-(CHLOROMETHYL)PYRIDINE 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.20250402 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS31640-94-5
- Purity/Analytical Methods: >99.0%
31640-94-5 / 2-(chloromethyl)-1-oxidopyridin-1-ium
Basic Information
CAS
31640-94-5
Multi CAS
Yes
Molecular Formula
C6H6CLNO
Molecular Weight
143.570000
Exact Mass
143.013792
InChI
InChI=1S/C6H6ClNO/c7-5-6-3-1-2-4-8(6)9/h1-4H,5H2
InChIKey
MOAMWFWIEPZLRO-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
1
Molar refractivity
34.96
TPSA
26.94
LogP / Solubility
WLOGP
1.06
MLOGP
0.92
XLogP3
0.3
Consensus LogP
0.76
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-2.84
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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