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561-27-3

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Basic Information
CAS No.: 561-27-3
Name: HEROIN DIACETYLMORPHINE
Article Data: 23
Molecular Structure:
Molecular Structure of 561-27-3 (HEROIN DIACETYLMORPHINE)
Formula: C21H23NO5
Molecular Weight: 369.417
Synonyms: Morphinan-3,6-diol,7,8-didehydro-4,5-epoxy-17-methyl- (5a,6a)-, diacetate (ester) (9CI);Morphinan-3,6a-diol, 7,8-didehydro-4,5a-epoxy-17-methyl-, diacetate (ester) (8CI);Morphine,diacetate (6CI);3,6-Diacetylmorphine;3,6-O-Diacetylmorphine;Acetomorphin;Acetomorphine;China white;Diacetylmorphine;Diamorphine;Diaphorm;Eclorion;Heroin;Morphacetin;Preza;
EINECS: 209-217-7
Density: 1.34 g/cm3
Melting Point: 154-161°C
Boiling Point: 492.896 °C at 760 mmHg
Flash Point: 251.895 °C
Solubility: H2O: <0.2 mg/mL
Hazard Symbols: VeryT+
Risk Codes: 26/27/28
Safety: 22-36/37/39-45
PSA: 65.07000
LogP: 1.92650
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History

 Heroin (CAS NO.561-27-3) was first synthesized in 1874 by C. R. Alder Wright, an English chemist working at St. Mary's Hospital Medical School in London. From 1898 through to 1910 diacetylmorphine was marketed under the name heroin as a non-addictive morphine substitute and cough suppressant. Bayer marketed heroin as a cure for morphine addiction before it was discovered that it rapidly metabolizes into morphine. As such, heroin is essentially a quicker acting form of morphine. The company was embarrassed by the new finding, which became a historic blunder for Bayer.
In the U.S.A. the Harrison Narcotics Tax Act was passed in 1914 to control the sale and distribution of "heroin" and other opioids, which allowed the drug to be prescribed and sold for medical purposes. In 1924 the United States Congress banned its sale, importation or manufacture. It is now a Schedule I substance, which makes it illegal for non-medical use in signatory nations of the Single Convention on Narcotic Drugs treaty, including the United States.
Later, as with Aspirin, Bayer lost some of its trademark rights to "heroin" under the 1919 Treaty of Versailles following the German defeat in World War I.

Specification

The Heroin, with the CAS registry number 561-27-3, is also known as Morphinan-3,6-alpha-diol, 7,8-didehydro-4,5-alpha-epoxy-17-methyl-, diacetate (ester). It belongs to the product categories of Chiral Reagents; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 209-217-7. This chemical's molecular formula is C21H23NO5 and molecular weight is 369.41. Its IUPAC name is called (5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate. This chemical's classification codes are Analgesics; Analgesics, opioid.It is  a narcotic analgesic that may be habit-forming. It is a controlled substance (opium derivative) listed in the U.S. Code of Federal Regulations, Title 21 Parts 329.1, 1308.11 (1987). Sale is forbidden in the United States by Federal statute.

Physical properties of Heroin:
(1)ACD/LogP: 1.58; (2)ACD/LogD (pH 7.4): 0.935; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 2.118; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 39.045; (7)#H bond acceptors: 6; (8)#Freely Rotating Bonds: 4; (9)Index of Refraction: 1.629; (10)Molar Refractivity: 97.189 cm3; (11)Molar Volume: 273.664 cm3; (12)Surface Tension: 57.859 dyne/cm; (13)Density: 1.35 g/cm3; (14)Flash Point: 251.895 °C; (15)Enthalpy of Vaporization: 75.992 kJ/mol; (16)Boiling Point: 492.896 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.

Uses of Heroin:
Heroin (diacetylmorphine (INN)), also known as diamorphine (BAN), is a semi-synthetic opioid drug synthesized from morphine, a derivative of the opium poppy. As with other opioids, diacetylmorphine is used as both an analgesic and a recreational drug. Some countries allow the government to sell or donate high-quality seizures of drugs and precursors which are otherwise legal for medicinal use to pharmaceutical manufacturers for use in preparing licit supplies of medical drugs and research chemicals; this was the case in Croatia prior to 2007. Worldwide, the UN estimates there are more than 50 million regular users of diacetylmorphine, cocaine and synthetic drugs. Global users of diacetylmorphine are estimated at between 15.16 million and 21.13 million people aged 15–64.

When you are using Heroin, please be cautious about it as the following:
This chemical that at very low levels can cause damage to health. It is very toxic by inhalation, in contact with skin and if swallowed. Whenever you willl contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)Oc1ccc2c3c1O[C@@H]4[C@]35CCN([C@H](C2)[C@@H]5C=C[C@@H]4OC(=O)C)C
(2)InChI: InChI=1/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
(3)InChIKey: GVGLGOZIDCSQPN-PVHGPHFFBL

The toxicity data of Heroinis as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo oral 20mg/kg (20mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
dog LDLo subcutaneous 25mg/kg (25mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
guinea pig LDLo subcutaneous 400mg/kg (400mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
man TDLo unreported 7821ug/kg/3Y- (7.821mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BLOOD: NORMOCYTIC ANEMIA
Italian Journal of Neurological Sciences. Vol. 10, Pg. 105, 1989.
mouse LD50 intracrebral 137ug/kg (0.137mg/kg)   European Journal of Pharmacology. Vol. 85, Pg. 317, 1982.
mouse LD50 intravenous 21798ug/kg (21.798mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 468, 1989.
mouse LDLo subcutaneous 262mg/kg (262mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Journal of Pharmacology and Experimental Therapeutics. Vol. 53, Pg. 430, 1935.
rat LD50 intravenous 22500ug/kg (22.5mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 7, Pg. 196, 1952.