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CAS 80508-23-2 rac N’-Nitrosonornicotine molecular structure lightbox
CAS RN: 80508-23-2

rac N’-Nitrosonornicotine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260503 25mg / 100mg / 500mg Confirm by inquiry Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS80508-23-2
  • Purity/Analytical Methods: >99.0%
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80508-23-2 / 3-(1-nitrosopyrrolidin-2-yl)pyridine

Standard CAS: 80508-23-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
80508-23-2
Multi CAS
No
Molecular Formula
C9H11N3O
Molecular Weight
177.200000
Exact Mass
177.090212
InChI
InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2
InChIKey
XKABJYQDMJTNGQ-UHFFFAOYSA-N

Physical Properties

Melting Point
47 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.71
TPSA
45.56

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.1
Consensus LogP
1.56
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.45

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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