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CAS 1643136-66-6 Sodium 2-(3-fluoropyridin-2-yl)acetate molecular structure lightbox
CAS RN: 1643136-66-6

Sodium 2-(3-fluoropyridin-2-yl)acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250725 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1643136-66-6
  • Purity/Analytical Methods: >99.0%
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1643136-66-6 / sodium 2-(3-fluoro-2-pyridinyl)acetate

Standard CAS: 1643136-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1643136-66-6
Multi CAS
No
Molecular Formula
C7H5FNNaO2
Molecular Weight
177.110000
Exact Mass
177.020201
SMILES
C1=CC(=C(N=C1)CC(=O)[O-])F.[Na+]
InChI
InChI=1S/C7H6FNO2.Na/c8-5-2-1-3-9-6(5)4-7(10)11;/h1-3H,4H2,(H,10,11);/q;+1/p-1
InChIKey
AAXKZYJQLKTOME-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
32.91
TPSA
53.02

LogP / Solubility

WLOGP
-3.48
MLOGP
-3.07
XLogP3
-3.48
Consensus LogP
-3.34
Log S (ESOL)
1.02
Class (ESOL)
Highly soluble
Log S (Ali)
1.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.84
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)
-6.27

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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