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CAS 123343-16-8 Pyrithiobac-sodium molecular structure lightbox
CAS RN: 123343-16-8

Pyrithiobac-sodium

  • Product code: SSC-027003
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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: 25g
  • 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 123343-16-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

123343-16-8 / sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate

Standard CAS: 123343-16-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123343-16-8
Multi CAS
No
Molecular Formula
C13H10ClN2NaO4S
Molecular Weight
348.740000
Exact Mass
347.994750
SMILES
COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)[O-])OC.[Na+]
InChI
InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1
InChIKey
CNILNQMBAHKMFS-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
75.04
TPSA
84.37

LogP / Solubility

WLOGP
-1.33
MLOGP
-1.16
XLogP3
-1.33
Consensus LogP
-1.27
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
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)
-5.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H319 (26.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H351 (26.4%): Suspected of causing cancer [Warning Carcinogenicity] H373 (24.5%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P264+P265, P273, P280, P305+P351+P338, P318, P319, P337+P317, P391, P405, and P501

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