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CAS 2097773-43-6 Sodium 3-methylpyridine-2-sulfinate molecular structure lightbox
CAS RN: 2097773-43-6

Sodium 3-methylpyridine-2-sulfinate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250103 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2097773-43-6
  • Purity/Analytical Methods: >99.0%
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2097773-43-6 / sodium 3-methylpyridine-2-sulfinate

Standard CAS: 2097773-43-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2097773-43-6
Multi CAS
No
Molecular Formula
C6H6NNaO2S
Molecular Weight
179.170000
Exact Mass
179.001694
SMILES
CC1=C(N=CC=C1)S(=O)[O-].[Na+]
InChI
InChI=1S/C6H7NO2S.Na/c1-5-3-2-4-7-6(5)10(8)9;/h2-4H,1H3,(H,8,9);/q;+1/p-1
InChIKey
WZILBQIYGJHQNZ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.16
TPSA
53.02

LogP / Solubility

WLOGP
-2.37
MLOGP
-2.09
XLogP3
-2.37
Consensus LogP
-2.28
Log S (ESOL)
0.2
Class (ESOL)
Highly soluble
Log S (Ali)
0.68
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.02
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.49

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

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