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CAS 1416351-80-8 SodiuM 2-(6-Methylpyridin-2-yl)acetate molecular structure lightbox
CAS RN: 1416351-80-8

SodiuM 2-(6-Methylpyridin-2-yl)acetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251226 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1416351-80-8
  • Purity/Analytical Methods: >99.0%
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1416351-80-8 / sodium 2-(6-methyl-2-pyridinyl)acetate

Standard CAS: 1416351-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416351-80-8
Multi CAS
No
Molecular Formula
C8H8NNaO2
Molecular Weight
173.140000
Exact Mass
173.045273
SMILES
CC1=NC(=CC=C1)CC(=O)[O-].[Na+]
InChI
InChI=1S/C8H9NO2.Na/c1-6-3-2-4-7(9-6)5-8(10)11;/h2-4H,5H2,1H3,(H,10,11);/q;+1/p-1
InChIKey
ODMBIOQJFCXTLC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
37.69
TPSA
53.02

LogP / Solubility

WLOGP
-3.31
MLOGP
-2.92
XLogP3
-3.31
Consensus LogP
-3.18
Log S (ESOL)
0.94
Class (ESOL)
Highly soluble
Log S (Ali)
1.41
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.72
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)
-6.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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