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| CAS No.: | 6703-27-1 |
|---|---|
| Name: | 6-ACETYLCODEINE |
| Molecular Structure: | |
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| Formula: | C20H23NO4 |
| Molecular Weight: | 341.407 |
| Synonyms: | Codeine,acetate (6CI,7CI);6-Acetylcodeine;Codeine 6-acetate;O-Acetylcodeine; |
| EINECS: | 200-835-2 |
| Density: | 1.3 g/cm3 |
| Melting Point: | 132-134 °C |
| Boiling Point: | 461.2 °C at 760 mmHg |
| Flash Point: | 232.7 °C |
| Appearance: | off white solid |
| Hazard Symbols: | F,Xn |
| Risk Codes: | 11-20/21/22-36 |
| Safety: | 16-36/37 |
| PSA: | 48.00000 |
| LogP: | 2.00980 |
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Specification
The Acetylcodeine, with the CAS registry number 6703-27-1, is also known as 6-Acetylcodeine.This chemical is a toxic acetate ester of codeine in which the hydroxyl group on the 6 position has been acetylated. And it is occasionally present as an impurity in street heroin. It belongs to the product category of Restricted Compound. This chemical's molecular formula is C20H23NO4 and molecular weight is 341.4. What's more, its systematic name is (5α, 6α)-3-Methoxy-17-methyl-7, 8-didehydro-4, 5-epoxymorphinan-6-yl acetate. This chemical's classification code is Drug / Therapeutic Agent. In addition, Acetylcodeine is created when attempting to create heroin from a solution of morphine in which some of the codeine from the original opium solution still remains. It is formed either through the addition of acetic anhydride, which will only acetylate the 6 position on the codeine or as a result of the addition of acetic acid with a catalyst in an attempt to create 6-monoacetylmorphine, the equivalent ester of morphine which is slightly more potent than heroin itself. Administration of Acetylcodeine through any route results in the rapid release of histamine into the blood stream which can lead to potentially fatal anaphylactic shock.
Physical properties about Acetylcodeine are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.33; (4)ACD/LogD (pH 7.4): 1.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.47; (7)ACD/KOC (pH 5.5): 1.25; (8)ACD/KOC (pH 7.4): 63.84; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 92.44 cm3; (15)Molar Volume: 260.6 cm3; (16)Polarizability: 36.64×10-24 cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 232.7 °C; (20)Enthalpy of Vaporization: 72.2 kJ/mol; (21)Boiling Point: 461.2 °C at 760 mmHg; (22)Vapour Pressure: 1.1E-08 mmHg at 25 °C.
Preparation of Acetylcodeine: this chemical is prepared by reaction of Morphine diacetate with Butylamine at ambient temperature. The reaction needs solvent Benzene. The reaction time is 4 hours. The yield is about 90 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@H]2\C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(OC)ccc3C4)C)C
(2) InChI: InChI=1/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
(3) InChIKey: MFXFQKMUCYHPFQ-BKRJIHRRBK
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | subcutaneous | 99mg/kg (99mg/kg) | "Public Health Reports, Supplement." Vol. 138, Pg. 10, 1938. |