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| CAS No.: | 139264-17-8 |
|---|---|
| Name: | Zolmitriptan |
| Molecular Structure: | |
|
|
|
| Formula: | C16H21N3O2 |
| Molecular Weight: | 287.362 |
| Synonyms: | Zomig Nasal Spray;311C90;Zomig (TN);Zolmitriptan (JAN/USAN);2-Oxazolidinone,4-[[3-[2-(dimethylamino)- ethyl]-1H-indol-5-yl]methyl]-,(4S)-;(4S)-4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one;Zomig;Zolmitriptan [USAN];4-((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)-2-oxazolidinone;2-Oxazolidinone, 4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)methyl)-, (S)-;Zomig ZMT;Zolmitriptan [GMP];Zolmitrptan; |
| EINECS: | 629-919-0 |
| Density: | 1.217 g/cm3 |
| Melting Point: | 136-141 °C |
| Boiling Point: | 563.3 °C at 760 mmHg |
| Flash Point: | 294.5 °C |
| Appearance: | White or kind of white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 57.36000 |
| LogP: | 2.25170 |
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 659738-69-9
(S)-3-(2-dimethylaminoethyl)-5-[2-oxo-1,3-oxazolidin-4-ylmethyl]-1H-indol-2-carboxylic acid
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| copper(II) oxide In quinoline at 200℃; for 0.333333h; | 90% |
| With hydrogenchloride In water at 15 - 18℃; Reflux; Industrial scale; | 1.75 kg |
- 868622-23-5
ethyl (S)-3-(2-(dimethylamino)ethyl)-5-((2-oxazolidin-4-yl)methyl)-1H-indolecarboxylate hydrochloride
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| Stage #1: ethyl (S)-3-(2-(dimethylamino)ethyl)-5-((2-oxazolidin-4-yl)methyl)-1H-indolecarboxylate hydrochloride With water; sodium carbonate for 2 - 2.5h; Heating / reflux; Stage #2: With hydrogenchloride In water at 15 - 18℃; for 3h; Heating / reflux; Stage #3: With sodium hydroxide In water at 15 - 20℃; pH=9.75 - 10; Product distribution / selectivity; | 77% |
- 50-00-0
formaldehyd
- 139264-15-6
(S)-2-<5-<(2-oxo-1,3-oxazolidin-4-yl)methyl>-1H-indol-3-yl>ethylamine
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| Stage #1: formaldehyd; (S)-2-<5-<(2-oxo-1,3-oxazolidin-4-yl)methyl>-1H-indol-3-yl>ethylamine With sodium cyanoborohydride; acetic acid In methanol; water at 5 - 20℃; for 2h; Stage #2: With potassium carbonate In methanol; water pH=10 - 11; Product distribution / selectivity; | 74% |
| With sodium cyanoborohydride; acetic acid In methanol Ambient temperature; | 31% |
- 191864-24-1
ethyl 3-(2-dimethylaminoethyl)-5-[(4S)-2-oxooxazolidin-4-ylmethyl]-1H-indole-2-carboxylate
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 3-(2-dimethylaminoethyl)-5-[(4S)-2-oxooxazolidin-4-ylmethyl]-1H-indole-2-carboxylate With water; sodium carbonate for 2 - 2.5h; Heating / reflux; Stage #2: With hydrogenchloride In water for 4h; Heating / reflux; Stage #3: With sodium hydroxide In water at 15 - 20℃; pH=9.75 - 10; Product distribution / selectivity; | 45% |
| Multi-step reaction with 2 steps 1: sodium carbonate / water / Reflux; Industrial scale 2: hydrogenchloride / water / 15 - 18 °C / Reflux; Industrial scale View Scheme |
- 1116-77-4
4,4-diethoxy-N,N-dimethyl-1-butanamine
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| In water at 90℃; for 3h; Fischer Indole Synthesis; Heating / reflux; | |
| With hydrogenchloride In water Reflux; | 62 g |
| With hydrogenchloride In water Reflux; Large scale; | 8.2 kg |
- 1116-77-4
4,4-diethoxy-N,N-dimethyl-1-butanamine
- 152305-23-2
(S)-4-(4-aminobenzyl)-1,3-oxazolidin-2-one
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| Stage #1: (S)-4-(4-aminobenzyl)-1,3-oxazolidin-2-one With hydrogenchloride; sodium nitrite In water at 0℃; for 0.5h; Stage #2: With sodium metabisulfite; sodium hydroxide In water at 2 - 60℃; for 1.25h; Heating / reflux; Stage #3: 4,4-diethoxy-N,N-dimethyl-1-butanamine With hydrogenchloride; sodium hydroxide more than 3 stages; | |
| Stage #1: (S)-4-(4-aminobenzyl)-1,3-oxazolidin-2-one With hydrogenchloride; sodium nitrite In water at 0℃; for 1.5h; Stage #2: With sodium sulfite In water at 0 - 60℃; Stage #3: 4,4-diethoxy-N,N-dimethyl-1-butanamine | |
| Stage #1: (S)-4-(4-aminobenzyl)-1,3-oxazolidin-2-one With hydrogenchloride; sodium nitrite In water at 0 - 5℃; for 0.5h; Stage #2: With sodium sulfite In water at 10℃; for 0.25h; Stage #3: 4,4-diethoxy-N,N-dimethyl-1-butanamine With hydrogenchloride Product distribution / selectivity; more than 3 stages; |
- 1116-77-4
4,4-diethoxy-N,N-dimethyl-1-butanamine
- 187975-62-8
(S)-4-(4-hydrazinobenzyl)-1,3-oxazolidin-2-one
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| at 90 - 98℃; for 2.5h; Product distribution / selectivity; Heating / reflux; |
- 139264-19-0
Zolmitriptan hydrochloride
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| With potassium carbonate In ethanol; water at 10 - 25℃; for 1.5h; Product distribution / selectivity; |
- 19718-92-4
4-(N,N-dimethylamino)butyraldehyde dimethyl acetal
- 187975-62-8
(S)-4-(4-hydrazinobenzyl)-1,3-oxazolidin-2-one
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| Stage #1: 4-(N,N-dimethylamino)butyraldehyde dimethyl acetal; (S)-4-(4-hydrazinobenzyl)-1,3-oxazolidin-2-one With hydrogenchloride In water at 25 - 90℃; for 5 - 6h; pH=2 - 9; Stage #2: With sodium carbonate In water pH=~ 8 - 9; | |
| Stage #1: 4-(N,N-dimethylamino)butyraldehyde dimethyl acetal; (S)-4-(4-hydrazinobenzyl)-1,3-oxazolidin-2-one In water at 25 - 30℃; pH=9; Stage #2: With hydrogenchloride In water at 85 - 90℃; pH=2; Stage #3: With sodium carbonate In water pH=8 - 9; |
- 32315-10-9
bis(trichloromethyl) carbonate
- 139264-17-8
zolmitriptan
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dichloromethane; water at -15 - 20℃; pH=9 - 11; |
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Chemistry
Molecular Structure of Zolmitriptan (CAS NO.139264-17-8):
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IUPAC Name: (4R)-4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
Molecular formula: C16H21N3O2
Molecular Weight: 287.36
H bond acceptors: 5
H bond donors: 2
Freely Rotating Bonds: 5
Polar Surface Area: 37.71Å2
Index of Refraction: 1.619
Molar Refractivity: 82.89 cm3
Molar Volume: 236.1 cm3
Surface Tension: 53 dyne/cm
Density: 1.217 g/cm3
Flash Point: 294.5 °C
Enthalpy of Vaporization: 84.66 kJ/mol
Boiling Point: 563.3 °C at 760 mmHg
Vapour Pressure: 1.03E-12 mmHg at 25°C
Melting point: 136-141°C
Appearance: White Crystalline Powder
InChI
InChI=1/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
Smiles
c12c([nH]cc1CCN(C)C)ccc(c2)C[C@@H]1NC(=O)OC1
Product Categories: Antimigraine; All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Zolmitriptan
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| women | TDLo | oral | 6mg/kg/43W-I (6mg/kg) | BEHAVIORAL: HEADACHE | Lancet. Vol. 353, Pg. 378, 1999. |
Safety Profile
Hazard Codes: 
Xi
The Risk Statements information of Zolmitriptan:
36/37/38: Irritating to eyes, respiratory system and skin
The Safety Statements information of Zolmitriptan:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
Specification
Zolmitriptan , with CAS number of 139264-17-8, can be called (S)-4-((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)-2-oxazolidinone ; (S)-4-((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)-2-oxazolidinone ; 2-Oxazolidinone, 4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)methyl)-, (S)- ; 4-((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)-2-oxazolidinone . The usage of Zolmitriptan is as an serotonin 5HTID-receptor agonist.