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CAS 140-93-2 Proxan sodium molecular structure lightbox
CAS RN: 140-93-2

Proxan sodium

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  • Product code: starshine_CAS140-93-2
  • Purity/Analytical Methods: >99.0%
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140-93-2 / sodium propan-2-yloxymethanedithioate

Standard CAS: 140-93-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
140-93-2
Multi CAS
No
Molecular Formula
C4H7NaOS2
Molecular Weight
158.200000
Exact Mass
157.983601
SMILES
CC(C)OC(=S)[S-].[Na+]
InChI
InChI=1S/C4H8OS2.Na/c1-3(2)5-4(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1
InChIKey
IRZFQKXEKAODTJ-UHFFFAOYSA-M

Physical Properties

Physical Description
Dry Powder White to yellowish deliquescent solid; Mild disagreeable odor; [Merck Index] Yellow to green pellets with an odor of sulfur
Appearance
LIGHT-YELLOW CRYSTALS WHITE TO YELLOWISH POWDER OR LUMPS
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.18
TPSA
9.23

LogP / Solubility

WLOGP
-1.75
MLOGP
-1.55
XLogP3
-1.75
Consensus LogP
-1.68
Log S (ESOL)
0.35
Class (ESOL)
Highly soluble
Log S (Ali)
0.41
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.65
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)
-4.93

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
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard Flammable Corrosive Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H315: Causes skin irritation [Warning Skin corrosion/irritation] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H228 (20.8%): Flammable solid [Danger Flammable solids] H251 (49.4%): Self-heating; may catch fire [Danger Self-heating substances and mixtures]
Precautionary Statement Codes
P264, P270, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, P391, and P501 P203, P210, P235, P240, P241, P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P363, P370+P378, P391, P405, P407, P410, P413, P420, and P501 P203, P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P391, P405, and P501

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