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[ CAS No. 3105-97-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3105-97-3
Chemical Structure| 3105-97-3
Structure of 3105-97-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3105-97-3 ]

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Product Citations

Product Details of [ 3105-97-3 ]

CAS No. :3105-97-3 MDL No. :MFCD00083383
Formula : C20H24N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MFZWMTSUNYWVBU-UHFFFAOYSA-N
M.W : 356.48 Pubchem ID :3634
Synonyms :
Chemical Name :1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one

Calculated chemistry of [ 3105-97-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.35
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.97
TPSA : 80.81 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.76
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 4.96
Consensus Log Po/w : 3.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0705 mg/ml ; 0.000198 mol/l
Class : Soluble
Log S (Ali) : -4.05
Solubility : 0.0318 mg/ml ; 0.0000891 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.91
Solubility : 0.0000439 mg/ml ; 0.000000123 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.04

Safety of [ 3105-97-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3105-97-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 3105-97-3 ]

[ 3105-97-3 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 110-78-1 ]
  • [ 3105-97-3 ]
  • [ 111324-57-3 ]
  • 2
  • [ 3105-97-3 ]
  • [ 108-24-7 ]
  • [ 3612-72-4 ]
  • 3
  • [ 3105-97-3 ]
  • [ 103-71-9 ]
  • [ 3612-74-6 ]
  • 4
  • [ 3105-97-3 ]
  • [ 79-22-1 ]
  • [ 111324-59-5 ]
  • 5
  • [ 3105-97-3 ]
  • [ 111-36-4 ]
  • [ 111324-58-4 ]
  • 6
  • [ 3105-97-3 ]
  • [ 98-59-9 ]
  • Toluene-4-sulfonic acid 1-(2-diethylamino-ethylamino)-9-oxo-9H-thioxanthen-4-ylmethyl ester [ No CAS ]
  • 8
  • [ 3105-97-3 ]
  • HO-(2,6-naphthylidene)-C(NH)NHC(O)OCH2-(p-C6H4)-OCH2C(O)NHCH2-(polystyrene resin) [ No CAS ]
  • 6-[1-(2-diethylamino-ethylamino)-9-oxo-9<i>H</i>-thioxanthen-4-ylmethoxy]-naphthalene-2-carboxamidine [ No CAS ]
  • 9
  • [ 60-35-5 ]
  • [ 3105-97-3 ]
  • N-[1-(2-diethylamino-ethylamino)-9-oxo-9H-thioxanthen-4-ylmethyl]acetamide [ No CAS ]
  • 10
  • [ 3105-97-3 ]
  • [ 77287-34-4 ]
  • [ 146537-03-3 ]
  • 11
  • [ 3105-97-3 ]
  • 2-[1-(2-Diethylamino-ethylamino)-9-oxo-9H-thioxanthen-4-ylmethyl]-1,1-dioxo-1,2-dihydro-1λ6-benzo[d]isothiazol-3-one [ No CAS ]
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Technical Information

? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Nucleophilicity of Sulfur Compounds ? Oxidation of Alcohols by DMSO ? Oxidation States of Sulfur Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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[ 3105-97-3 ]

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