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CAS 51095-86-4 (1’S,2’S)-NICOTINE 1′-OXIDE molecular structure lightbox
CAS RN: 51095-86-4

(1’S,2’S)-NICOTINE 1′-OXIDE

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250715 1mg / 5mg Confirm by inquiry Shanghai Inquiry
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Batchno.20250812 1mg Out of stock Inquiry
  • Product code: starshine_CAS51095-86-4
  • Purity/Analytical Methods: >99.0%
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51095-86-4 / 3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine

Standard CAS: 51095-86-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
51095-86-4
Multi CAS
Yes
Molecular Formula
C10H14N2O
Molecular Weight
178.230000
Exact Mass
178.110613
InChI
InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12-/m0/s1
InChIKey
RWFBQHICRCUQJJ-JQWIXIFHSA-N

Physical Properties

Melting Point
-79 °C
Physical Description
Liquid
State
Liquid

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
50.63
TPSA
35.95

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
0.7
Consensus LogP
1.4
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-2.49

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
2.5

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