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CAS 129-67-9 endothal-sodium molecular structure lightbox
CAS RN: 129-67-9

endothal-sodium

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Batchno.20260312 10mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS129-67-9
  • Purity/Analytical Methods: >99.0%
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129-67-9 / disodium;(1S,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

Standard CAS: 129-67-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129-67-9
Multi CAS
No
Molecular Formula
C8H8Na2O5
Molecular Weight
230.130000
Exact Mass
230.016712
SMILES
C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2/t3-,4+,5-,6+;;
InChIKey
XRHVZWWRFMCBAZ-PXYBLNDHSA-L

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
34.89
TPSA
89.49

LogP / Solubility

WLOGP
-8.71
MLOGP
-7.66
XLogP3
-8.71
Consensus LogP
-8.36
Log S (ESOL)
4.35
Class (ESOL)
Highly soluble
Log S (Ali)
4.84
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.84
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)
-10.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301: Toxic if swallowed [Danger Acute toxicity, oral] H312: Harmful in contact with skin [Warning Acute toxicity, dermal] H315: Causes skin irritation [Warning Skin corrosion/irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335: 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+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P260, P262, P264, P270, P273, P280, P301+P316, P302+P352, P316, P319, P321, P330, P361+P364, P391, P405, and P501

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