CAS RN: 2820-55-5
(2’S)-Nicotine 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.20250523 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2820-55-5
- Purity/Analytical Methods: >99.0%
2820-55-5 / 3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium
Basic Information
CAS
2820-55-5
Multi CAS
Yes
Molecular Formula
C10H14N2O
Molecular Weight
178.230000
Exact Mass
178.110613
InChI
InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3
InChIKey
YHXKVHQFWVYXIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.01
TPSA
30.18
LogP / Solubility
WLOGP
1.09
MLOGP
0.95
XLogP3
0.2
Consensus LogP
0.75
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-3.04
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
2
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