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1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE, also known as Hycanthone, is a thioxanthen-9-one compound characterized by a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It is an odorless canary yellow to yellow-orange crystalline powder with a bitter taste. Hycanthone was formerly used as a schistosomicide, particularly in the treatment of infections with Schistosoma haematobium and S. mansoni.

3105-97-3

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Basic information
1. Product Name: 1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE
2. Synonyms: 1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE;ETRENOL;Etrenol(mesylate);Win 249-33;1-(2-diethylaminoethylamino)-4-methylol-thioxanthen-9-one;9H-Thioxanthen-9-one, 1-[[2-(diethylaMino)ethyl]aMino]-4-(hydroxyMethyl)-;1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-9h-thioxanthen-9-on;1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one
3. CAS NO:3105-97-3
4. Molecular Formula: C₂₀H₂₄N₂O₂S
5. Molecular Weight: 356.48
6. EINECS: 221-463-7
7. Product Categories: N/A
8. Mol File: 3105-97-3.mol
Chemical Properties
1. Melting Point: 100.6-102.8°
2. Boiling Point: 570.5°Cat760mmHg
3. Flash Point: 298.9°C
4. Appearance: /
5. Density: 1.1269 (rough estimate)
6. Vapor Pressure: 7.42E-14mmHg at 25°C
7. Refractive Index: 1.6000 (estimate)
8. Storage Temp.: −20°C
9. Solubility: N/A
10. PKA: pKa 3.40 (Uncertain)
11. CAS DataBase Reference: 1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE(CAS DataBase Reference)
12. NIST Chemistry Reference: 1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE(3105-97-3)
13. EPA Substance Registry System: 1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE(3105-97-3)
Safety Data
1. Hazard Codes: T
2. Statements: 45-46-20/21/22
3. Safety Statements: 53-36/37/39-45
4. WGK Germany: 3
5. RTECS: XO1590000
6. HazardClass: N/A
7. PackingGroup: N/A
8. Hazardous Substances Data: 3105-97-3(Hazardous Substances Data)

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3105-97-3 Usage

Uses

Used in Antischistosomal Applications:
1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE is used as an antischistosomal agent for the treatment of schistosomiasis. It was particularly effective against Schistosoma haematobium and S. mansoni infections. However, due to its toxicity and concerns about possible carcinogenicity, it has been replaced by other drugs such as praziquantel.
Used in Pharmaceutical Industry:
1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE, as the active metabolite of the anthelmintic prodrug Lucanthone (L473700), was used in the pharmaceutical industry for the development of treatments against schistosomiasis. Its use has been discontinued due to safety concerns, but it may still be relevant for research purposes in understanding the mechanisms of action and potential development of new drugs with similar properties but improved safety profiles.

Air & Water Reactions

1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE may be sensitive to prolonged exposure to air and light. Highly soluble in water.

Reactivity Profile

1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE is very sensitive to acid. .

Fire Hazard

Flash point data for 1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE are not available; however, 1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE is probably combustible.

Safety Profile

Poison by subcutaneous, intravenous, and intramuscular routes. Moderately toxic by ingestion. Experimental teratogenic effects. Human mutation data reported. Questionable carcinogen with experimental carcinogenic data. When heated to decomposition it emits very toxic fumes of NOx and SOx.

Check Digit Verification of cas no

The CAS Registry Mumber 3105-97-3 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 3,1,0 and 5 respectively; the second part has 2 digits, 9 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 3105-97:
(6*3)+(5*1)+(4*0)+(3*5)+(2*9)+(1*7)=63
63 % 10 = 3
So 3105-97-3 is a valid CAS Registry Number.

InChI:InChI=1/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3

3105-97-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 14, 2017

Revision Date: Aug 14, 2017

1.Identification

1.1 GHS Product identifier

Product name	hycanthone

1.2 Other means of identification

Product number	-
Other names	lucanthonemetabolite

1.3 Recommended use of the chemical and restrictions on use

Identified uses	For industry use only.
Uses advised against	no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number	-
Service hours	Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:3105-97-3 SDS

3105-97-3Synthetic route

: 3105-97-3
hycanthone

: 103-71-9
phenyl isocyanate

: 3612-74-6
hycanthone N-phenylcarbamate

Conditions

Conditions	Yield
In dichloromethane	100%

: 3105-97-3
hycanthone

: 108-24-7
acetic anhydride

: 3612-72-4
4-acetoxymethyl-1-(2-diethylamino-ethylamino)-thioxanthen-9-one

Conditions

Conditions	Yield
With pyridine	63%

: 60-35-5
acetamide

: 3105-97-3
hycanthone

: N-[1-(2-diethylamino-ethylamino)-9-oxo-9H-thioxanthen-4-ylmethyl]acetamide

Conditions

Conditions	Yield
With sulfuric acid In acetic acid at 140℃; for 0.166667h;	43%

: 3105-97-3
hycanthone

: 77287-34-4, 77287-35-5, 60100-09-6
formamide

: 146537-03-3
N-[[1-[[2-(diethylamino)ethyl]amino]-9-oxothioxanthen-4-yl]methyl]formamide

Conditions

Conditions	Yield
With sulfuric acid In acetic acid at 140℃; for 0.166667h;	43%

: 3105-97-3
hycanthone

: 79-22-1
methyl chloroformate

: 111324-59-5
hycanthone methyl carbonate

Conditions

Conditions	Yield
With pyridine In dichloromethane	19%

: 110-78-1
Propyl isocyanate

: 3105-97-3
hycanthone

: 111324-57-3
hycanthone N-propylcarbamate

Conditions

Conditions	Yield
In dichloromethane

: 3105-97-3
hycanthone

: 111-36-4
n-butyl isocyanide

: 111324-58-4
hycanthone N-butylcarbamate

Conditions

Conditions	Yield
In dichloromethane

: 3105-97-3
hycanthone

: 98-59-9
p-toluenesulfonyl chloride

: Toluene-4-sulfonic acid 1-(2-diethylamino-ethylamino)-9-oxo-9H-thioxanthen-4-ylmethyl ester

Conditions

Conditions	Yield
With pyridine for 1.5h; Ambient temperature;

: 3105-97-3
hycanthone

HO-(2,6-naphthylidene)-C(NH)NHC(O)OCH2-(p-C6H4)-OCH2C(O)NHCH2-(polystyrene resin): HO-(2,6-naphthylidene)-C(NH)NHC(O)OCH2-(p-C6H4)-OCH2C(O)NHCH2-(polystyrene resin)

: 6-[1-(2-diethylamino-ethylamino)-9-oxo-9H-thioxanthen-4-ylmethoxy]-naphthalene-2-carboxamidine

Conditions

Conditions	Yield
Stage #1: hycanthone; HO-(2,6-naphthylidene)-C(NH)NHC(O)OCH2-(p-C6H4)-OCH2C(O)NHCH2-(polystyrene resin) With tributylphosphine; diamide; triethylamine In tetrahydrofuran; dichloromethane for 15h; Solid phase reaction; Stage #2: With trifluoroacetic acid In dichloromethane; water for 4h; Solid phase reaction;

: 3105-97-3
hycanthone

: 2-[1-(2-Diethylamino-ethylamino)-9-oxo-9H-thioxanthen-4-ylmethyl]-1,1-dioxo-1,2-dihydro-1λ6-benzo[d]isothiazol-3-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: pyridine / 1.5 h / Ambient temperature 2: 80 percent / tetra-n-butylammonium bromide / dimethylformamide / 2 h / 100 °C View Scheme

: 3105-97-3
hycanthone

: C20H23N2O5S2(1-)

Conditions

Conditions	Yield
With sulfotransferase; 3′-phosphoadenosine 5′-phosphosulfate

3105-97-3Upstream product

3105-97-3Downstream Products

3105-97-3Relevant academic research and scientific papers

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3105-97-3

Basic information

Chemical Properties

Safety Data

3105-97-3 Suppliers

Recommended suppliers

3105-97-3 Usage

Uses

Air & Water Reactions

Reactivity Profile

Fire Hazard

Safety Profile

Check Digit Verification of cas no

3105-97-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

1.Identification

1.1 GHS Product identifier

1.2 Other means of identification

1.3 Recommended use of the chemical and restrictions on use

1.4 Supplier's details

1.5 Emergency phone number

3105-97-3Synthetic route

3105-97-3Upstream product

3105-97-3Downstream Products

3105-97-3Relevant academic research and scientific papers