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Tanshinone IIA sulfonate sodium
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dioxide

[ CAS No. 69659-80-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69659-80-9
Chemical Structure| 69659-80-9
Structure of 69659-80-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69659-80-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
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Product Details of [ 69659-80-9 ]

CAS No. :69659-80-9 MDL No. :MFCD09028094
Formula : C19H17NaO6S Boiling Point : -
Linear Structure Formula :- InChI Key :AZEZEAABTDXEHR-UHFFFAOYSA-M
M.W : 396.39 Pubchem ID :23669322
Synonyms :
Sodium Tanshinone IIA sulfonate;Tanshinone IIA sodium sulfonate;DS-201;Danshen-201;Tanshinone II A sulfonate;TIIAS;Sulfotanshinone sodium II-A;Tanshinone IIA sulfonate (sodium salt)
Chemical Name :Sodium 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonate

Calculated chemistry of [ 69659-80-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.37
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.71
TPSA : 112.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.97
Log Po/w (XLOGP3) : 3.41
Log Po/w (WLOGP) : 4.23
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 3.71
Consensus Log Po/w : 0.57

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.68
Solubility : 0.00826 mg/ml ; 0.0000208 mol/l
Class : Moderately soluble
Log S (Ali) : -5.46
Solubility : 0.00138 mg/ml ; 0.00000347 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.01
Solubility : 0.000388 mg/ml ; 0.000000979 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.83

Safety of [ 69659-80-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Tags: 69659-80-9 synthesis path| 69659-80-9 SDS| 69659-80-9 COA| 69659-80-9 purity| 69659-80-9 application| 69659-80-9 NMR| 69659-80-9 COA| 69659-80-9 structure

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Technical Information

• Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Grignard Reaction • Heat of Combustion • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

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1,6,6-Trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid

Reason: Free-salt

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