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| CAS No.: | 118292-40-3 |
|---|---|
| Name: | Tazarotene |
| Molecular Structure: | |
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| Formula: | C21H21NO2S |
| Molecular Weight: | 351.469 |
| Synonyms: | 3-Pyridinecarboxylic acid,6-[(3,4-dihydro-4,4-dimethyl-2H-1- benzothiopyran-6-yl)ethynyl]-,ethyl ester;Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate;Tazorac;Zorac;AGN 190168; |
| EINECS: | 601-516-4 |
| Density: | 1.22 g/cm3 |
| Melting Point: | 97-98 °C |
| Boiling Point: | 499.8 °C at 760 mmHg |
| Flash Point: | 256.1 °C |
| Solubility: | Well soluble in water |
| Appearance: | White solid |
| PSA: | 64.49000 |
| LogP: | 4.43150 |
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- 49608-01-7
6-chloro-3-pyridinecarboxylic acid ethyl ester
- 118292-40-3
tazarotene
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; potassium acetate; triphenylphosphine In N,N-dimethyl-formamide at 80℃; for 5h; Temperature; Reagent/catalyst; Solvent; Sonogashira Cross-Coupling; Inert atmosphere; | 86.3% |
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
- 49608-01-7
6-chloro-3-pyridinecarboxylic acid ethyl ester
- 118292-40-3
tazarotene
| Conditions | Yield |
|---|---|
| Stage #1: 6-chloro-3-pyridinecarboxylic acid ethyl ester With potassium carbonate; triphenylphosphine; 5%-palladium/activated carbon In toluene at 45 - 50℃; Stage #2: (4,4-dimethylthiochroman-6-yl)acetylene; copper(l) iodide In toluene at 45 - 115℃; Product distribution / selectivity; | 60% |
| Stage #1: 6-chloro-3-pyridinecarboxylic acid ethyl ester With palladium on activated charcoal; potassium carbonate; sodium sulfate; triphenylphosphine In toluene at 50 - 55℃; for 2h; Sonogashira Cross-Coupling; Inert atmosphere; Stage #2: (4,4-dimethylthiochroman-6-yl)acetylene With copper(l) iodide In toluene at 105 - 115℃; | 9 g |
- 118292-40-3
tazarotene
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-formamide; phosphorus trichloride at -20℃; for 1h; | 59% |
| With phosphorus trichloride In N,N-dimethyl-formamide at -20℃; for 1h; | 59% |
| With phosphorus trichloride In N,N-dimethyl-formamide at -20℃; for 1h; | 59% |
- 118292-40-3
tazarotene
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In water; ethyl acetate at 20℃; for 2h; pH=7.5 - 8; | 55% |
| With sodium hydrogencarbonate In water; ethyl acetate for 2 - 4h; Product distribution / selectivity; |
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
- 118292-40-3
tazarotene
| Conditions | Yield |
|---|---|
| With copper(l) iodide; potassium carbonate; tetrakis(triphenylphosphine) palladium(0); triphenylphosphine In tetrahydrofuran for 5h; Product distribution / selectivity; Heating / reflux; | |
| With copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine In tetrahydrofuran at 25 - 30℃; for 24h; Product distribution / selectivity; |
| Conditions | Yield |
|---|---|
| With n-butyllithium; tetrakis(triphenylphosphine)palladium (0); zinc(II) chloride In tetrahydrofuran; hexane; ethyl acetate | |
| With n-butyllithium; tetrakis(triphenylphosphine)palladium (0); zinc(II) chloride In tetrahydrofuran; hexane; ethyl acetate |
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
- 49608-01-7
6-chloro-3-pyridinecarboxylic acid ethyl ester
- 118292-40-3
tazarotene
| Conditions | Yield |
|---|---|
| In ethyl acetate; triethylamine |
- 64-17-5
ethanol
- 118292-41-4
6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinic acid
- 118292-40-3
tazarotene
| Conditions | Yield |
|---|---|
| With sulfuric acid Heating / reflux; |
- 78-39-7
Triethyl orthoacetate
- 118292-41-4
6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl]nicotinic acid
- 118292-40-3
tazarotene
| Conditions | Yield |
|---|---|
| In toluene at 110 - 120℃; Product distribution / selectivity; |
- 952294-18-7
6-[2-(4,4-dimethylthiochroman-6-yl)ethynyl] nicotinic acid hydrochloride
- 78-39-7
Triethyl orthoacetate
- 118292-40-3
tazarotene
| Conditions | Yield |
|---|---|
| In toluene at 110 - 120℃; Product distribution / selectivity; |
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Specification
The Tazarotene, with the CAS register number 118292-40-3, has the systematic name of 3-Pyridinecarboxylic acid, 6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-, ethyl ester. And it is also called as 3-pyridinecarboxylicacid,6-((3,4-dihydro-4,4-dimethyl-2h-1-benzothiopyran-6-; Tazorac; Zorac; 6-[(3,4-Dihydro-4,4-dimethyl-2H-1-benzothiopyran)-6-yl]nicotinic acid ethyl ester. It is a kind of white solid and is soluble in water. Tazarotene is a member of the acetylenic class of retinoids. This medication is approved for treatment of psoriasis, acne, and sun damaged skin.
Physical properties about Tazarotene are: (1)ACD/LogP: 5.987; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.99; (4)ACD/LogD (pH 7.4): 5.99; (5)ACD/BCF (pH 5.5): 20904.67; (6)ACD/BCF (pH 7.4): 20904.74; (7)ACD/KOC (pH 5.5): 43054.20; (8)ACD/KOC (pH 7.4): 43054.34; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.625; (12)Molar Refractivity: 101.397 cm3; (13)Molar Volume: 286.961 cm3; (14)Polarizability: 40.197 10-24cm3; (15)Surface Tension: 57.5369987487793 dyne/cm; (16)Density: 1.225 g/cm3; (17)Flash Point: 256.053 °C; (18)Enthalpy of Vaporization: 76.823 kJ/mol; (19)Boiling Point: 499.772 °C at 760 mmHg
Uses of Tazarotene: There is limited evidence that tazarotene and isotretinoin benefit patients with moderate photodamage on the face: both are associated with skin irritation and erythema. Tazarotene is used to treat acne on the face and and to treat psoriasis.
You can still convert the following datas into molecular structure:
(1)InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3;
(2)InChIKey=OGQICQVSFDPSEI-UHFFFAOYSA-N;
(3)Smilesc12c(cc(C#Cc3ccc(C(OCC)=O)cn3)cc1)C(CCS2)(C)C
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 2gm/kg (2000mg/kg) | Journal of the American Academy of Dermatology. Vol. 37(Suppl), Pg. S25, 1997. |