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CAS 1514973-39-7 sodium 2,3-dihydro-1,4-benzodioxine-6-sulfinate molecular structure lightbox
CAS RN: 1514973-39-7

sodium 2,3-dihydro-1,4-benzodioxine-6-sulfinate

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Batchno.20250506 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1514973-39-7
  • Purity/Analytical Methods: >99.0%
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1514973-39-7 / sodium 2,3-dihydro-1,4-benzodioxine-6-sulfinate

Standard CAS: 1514973-39-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1514973-39-7
Multi CAS
No
Molecular Formula
C8H7NaO4S
Molecular Weight
222.200000
Exact Mass
221.996274
SMILES
C1COC2=C(O1)C=CC(=C2)S(=O)[O-].[Na+]
InChI
InChI=1S/C8H8O4S.Na/c9-13(10)6-1-2-7-8(5-6)12-4-3-11-7;/h1-2,5H,3-4H2,(H,9,10);/q;+1/p-1
InChIKey
TWFWRRBPKRKKDV-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
44.62
TPSA
58.59

LogP / Solubility

WLOGP
-2.3
MLOGP
-2.02
XLogP3
-2.3
Consensus LogP
-2.21
Log S (ESOL)
-0.02
Class (ESOL)
Very soluble
Log S (Ali)
0.28
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.68
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)
-5.71

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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