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| CAS No.: | 7143-09-1 |
|---|---|
| Name: | ECGONINE METHYL ESTER |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C10H17NO3 |
| Molecular Weight: | 199.25 |
| Synonyms: | Methyl ecgonine;8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-hydroxy-8-methyl-, methyl ester, (1R-(exo,exo))-;UNII-Y35FJB3QBJ;Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;CHEBI:31529;Methyl(1S,3S,4R,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate; |
| EINECS: | 200-835-2 |
| Density: | 1.181 g/cm3 |
| Boiling Point: | 305.8 °C at 760 mmHg |
| Flash Point: | 138.7 °C |
| Hazard Symbols: | F,Xn |
| Risk Codes: | 11-20/21/22-36 |
| Safety: | 16-36/37 |
| PSA: | 49.77000 |
| LogP: | -0.05910 |
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Specification
The Ecgonine methyl ester with CAS registry number of 7143-09-1 is also known as Methyl ecgonine. The IUPAC name is Methyl(1S,3S,4R,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate. In addition, the formula is C10H17NO3 and the molecular weight is 199.25.
Physical properties about Ecgonine methyl ester are: (1)ACD/LogP: -0.23; (2)#H bond acceptors: 4; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 3 ; (5)Index of Refraction: 1.518; (6)Molar Refractivity: 51.14 cm3; (7)Molar Volume: 168.6 cm3; (8)Surface Tension: 43.1 dyne/cm; (9)Density: 1.181 g/cm3; (10)Flash Point: 138.7 °C; (11)Enthalpy of Vaporization: 63.35 kJ/mol; (12)Boiling Point: 305.8 °C at 760 mmHg; (13)Vapour Pressure: 7.54E-05 mmHg at 25 °C.
Preparation of Ecgonine methyl ester: it is prepared by reaction of (-)-cocaine; hydrochloride. The reaction needs reagent conc. H2SO4 and solvent methanol with other condition of heating. The yield is about 98%.
Uses of Ecgonine methyl ester: it is used to produce 3-benzyloxycocaine by reaction with 3-benzyloxy-benzoyl chloride. The reaction occurs with reagent triethylamine and solvent toluene with other condition of heating for 3 hours. The yield is about 84%.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CN1C2CCC1C(C(C2)O)C(=O)OC
2. Isomeric SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC
3. InChI: InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
4. InChIKey: QIQNNBXHAYSQRY-UYXSQOIJSA-N