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| CAS No.: | 15574-49-9 |
|---|---|
| Name: | Mecarbinate |
| Molecular Structure: | |
|
|
|
| Formula: | C13H15NO3 |
| Molecular Weight: | 233.267 |
| Synonyms: | Indole-3-carboxylicacid, 5-hydroxy-1,2-dimethyl-, ethyl ester (6CI,7CI,8CI);1,2-Dimethyl-3-carbethoxy-5-hydroxyindole;3-(Ethoxycarbonyl)-5-hydroxy-1,2-dimethylindole;Ba 2676;Dimecarbin;Dimecarbine;Dimekarbin;Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate; |
| EINECS: | 605-026-1 |
| Density: | 1.2 g/cm3 |
| Melting Point: | 208-212oC |
| Boiling Point: | 399.8 °C at 760 mmHg |
| Flash Point: | 195.6 °C |
| Appearance: | Off-white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 51.46000 |
| LogP: | 2.36900 |
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| Conditions | Yield |
|---|---|
| With zinc(II) iodide In dichloromethane at -30℃; for 15h; Product distribution; Further Variations:; Solvents; Reagents; Nenitzescu reaction; | 92% |
| Conditions | Yield |
|---|---|
| In acetone at 30℃; for 2h; Nenitzescu Synthesis; | 75.2% |
| In acetone at 30℃; for 2h; | 75.2% |
| In 1,2-dichloro-ethane at 20 - 60℃; Heating / reflux; |
| Conditions | Yield |
|---|---|
| In 1,2-dichloro-ethane at 50℃; for 12h; Reflux; | 74.9% |
| In acetone at 30℃; for 2h; | 73.7% |
| In acetone at 30℃; for 2h; | 73.7% |
| Conditions | Yield |
|---|---|
| With zinc(II) chloride In dichloromethane at 10 - 20℃; for 4h; Reagent/catalyst; | 73.3% |
| In nitromethane for 24h; | 30.6% |
- 21759-71-7
ethyl N-methyl-β-aminocrotonate
- 106-51-4
p-benzoquinone
A
- 7287-40-3
ethyl 5-hydroxy-2-methyl-benzofuran-3-carboxylate
B
- 15574-49-9
mecarbinate
C
- 75785-33-0
α-(Hydrochinonyl)-β-(methylamino)-crotonsaeureethylester
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane Nenitzescu reaction; | A 14% B n/a C n/a |
| Conditions | Yield |
|---|---|
| Stage #1: ethyl acetoacetate; methylamine In methanol at 20℃; Stage #2: p-benzoquinone With acetic acid at 20℃; Nenitzescu reaction; Further stages.; |
- 141-97-9
ethyl acetoacetate
- 15574-49-9
mecarbinate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: water / 3 h / 20 °C 2: acetone / 2 h / 30 °C View Scheme | |
| Multi-step reaction with 2 steps 1: water / 3 h / 20 °C 2: acetone / 2 h / 30 °C View Scheme | |
| Multi-step reaction with 2 steps 1: silica gel / water 2: nitromethane / 24 h View Scheme |
| Conditions | Yield |
|---|---|
| In 1,2-dichloro-ethane for 8h; Reflux; |
- 15574-49-9
mecarbinate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 1 h / 0 - 20 °C 2: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 °C View Scheme |
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Chemistry
IUPAC Name: ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
Synonyms of 1H-Indole-3-carboxylicacid, 5-hydroxy-1,2-dimethyl-, ethyl ester (CAS NO.15574-49-9): Mecarbinate [INN] ; 4-22-00-02229 (Beilstein Handbook Reference) ; 5-Hydroxy-1,2-dimethylindol-3-carbonsaeureethylester ; BA 2676 ; BRN 0193275 ; Dimecarbin ; Dimecarbine ; Dimekarbin ; Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate ; Mecarbinate ; Mecarbinato ; Mecarbinato [INN-Spanish] ; Mecarbinatum ; Mecarbinatum [INN-Latin] ; UNII-Z927X3UJ2W ; 1,2-Dimethyl-3-carbethoxy- 5-hydroxyindole ; Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
CAS NO: 15574-49-9
Classification Code: Drug / Therapeutic Agent
Molecular Formula of 1H-Indole-3-carboxylicacid, 5-hydroxy-1,2-dimethyl-, ethyl ester (CAS NO.15574-49-9): C13H15NO3
Molecular Weight: 233.2631
Molecular Structure:
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 40.46 Å2
Index of Refraction: 1.571
Molar Refractivity: 63.85 cm3
Molar Volume: 194.1 cm3
Surface Tension: 40.1 dyne/cm
Density of 1H-Indole-3-carboxylicacid, 5-hydroxy-1,2-dimethyl-, ethyl ester (CAS NO.15574-49-9): 1.2 g/cm3
Flash Point: 195.6 °C
Enthalpy of Vaporization: 67.6 kJ/mol
Boiling Point: 399.8 °C at 760 mmHg
Vapour Pressure: 5.77E-07 mmHg at 25°C
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 10gm/kg (10000mg/kg) | Toksikologicheskii Vestnik. Vol. (1), Pg. 29, 1994. | |
| mouse | LD | oral | > 10gm/kg (10000mg/kg) | Toksikologicheskii Vestnik. Vol. (1), Pg. 29, 1994. | |
| rat | LD | oral | > 10gm/kg (10000mg/kg) | Toksikologicheskii Vestnik. Vol. (1), Pg. 29, 1994. |
Safety Profile
Hazard Codes: 
Xi
HazardClass: IRRITANT