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CAS 1643136-45-1 sodium 2-(3-methoxypyridin-2-yl)acetate molecular structure lightbox
CAS RN: 1643136-45-1

sodium 2-(3-methoxypyridin-2-yl)acetate

  • Product code: SSC-071735
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1643136-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1643136-45-1 / sodium 2-(3-methoxy-2-pyridinyl)acetate

Standard CAS: 1643136-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1643136-45-1
Multi CAS
No
Molecular Formula
C8H8NNaO3
Molecular Weight
189.140000
Exact Mass
189.040187
SMILES
COC1=C(N=CC=C1)CC(=O)[O-].[Na+]
InChI
InChI=1S/C8H9NO3.Na/c1-12-7-3-2-4-9-6(7)5-8(10)11;/h2-4H,5H2,1H3,(H,10,11);/q;+1/p-1
InChIKey
JOENHXWGMFUBBY-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
39.5
TPSA
62.25

LogP / Solubility

WLOGP
-3.61
MLOGP
-3.18
XLogP3
-3.61
Consensus LogP
-3.47
Log S (ESOL)
1.12
Class (ESOL)
Highly soluble
Log S (Ali)
1.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.75
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)
-6.44

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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