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16676-29-2

Basic Information
CAS No.: 16676-29-2
Name: Morphinan-6-one,17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, hydrochloride (1:1), (5a)-
Molecular Structure:
Molecular Structure of 16676-29-2 (Morphinan-6-one,17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, hydrochloride (1:1), (5a)-)
Formula: C20H23NO4.HCl
Molecular Weight: 377.90
Synonyms: Morphinan-6-one,17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, hydrochloride, (5a)- (9CI);Antaxone;Depade;EN 1639A;NIH 8503;Nalorex;Trexan;
EINECS: 240-723-0
Density: 1.47 g/cm3
Melting Point: 274-276 °C
Boiling Point: 558.1 °C at 760 mmHg
Flash Point: 291.4 °C
Solubility: water: 50 mg/mL, clear, colorless
Appearance: white crystalline powder
Hazard Symbols: HarmfulXn
Risk Codes: 22
Safety: 22-36
Transport Information:
PSA: 70.00000
LogP: 2.26530
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Specification

The Naltrexone hydrochloride is an organic compound with the formula C20H23NO4.HCl. The systematic name of this chemical is (5α)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one hydrochloride. With the CAS registry number 16676-29-2, it is also named as morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5α)-, hydrochloride. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals; Antagonists; Opioids; Pharmacologicals; Enzyme Inhibitors; Enzyme Inhibitors by Type; Other; Opioid receptor and Opioid-like receptor. Besides, it is fine chemical, and can be used as nonselective opioid receptor antagonist, intermediate and congener of naloxone. The main use of naltrexone is for the treatment of alcohol dependence.

Physical properties about Naltrexone hydrochloride are: (1)ACD/LogP: 1.80; (2)ACD/LogD (pH 5.5): -0.3; (3)ACD/LogD (pH 7.4): 1.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 4.9; (6)ACD/KOC (pH 5.5): 1.82; (7)ACD/KOC (pH 7.4): 81.08; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 48 Å2; (12)Flash Point: 291.4 °C; (13)Enthalpy of Vaporization: 88.4 kJ/mol; (14)Boiling Point: 558.1 °C at 760 mmHg; (15)Vapour Pressure: 2.71E-13 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, do not breathe dust.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C4[C@@H]5Oc1c2c(ccc1O)C[C@H]3N(CC[C@]25[C@@]3(O)CC4)CC6CC6
(2)InChI: InChI=1/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1
(3)InChIKey: RHBRMCOKKKZVRY-ITLPAZOVBS
(4)Std. InChI: InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1
(5)Std. InChIKey: RHBRMCOKKKZVRY-ITLPAZOVSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 1490mg/kg (1490mg/kg)   Medicamentos de Actualidad. Vol. 21, Pg. 264, 1985.
monkey LD50 oral 3gm/kg (3000mg/kg)   Medicamentos de Actualidad. Vol. 21, Pg. 264, 1985.
mouse LD50 oral 1100mg/kg (1100mg/kg)   Medicamentos de Actualidad. Vol. 21, Pg. 264, 1985.
rat LD50 oral 1450mg/kg (1450mg/kg)   Medicamentos de Actualidad. Vol. 21, Pg. 264, 1985.