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CAS No.: | 51022-71-0 |
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Name: | NABILONE-DEA SCHEDULE II |
Molecular Structure: | |
Formula: | C24H36O3 |
Molecular Weight: | 372.54 |
Synonyms: | (-)-trans-3-(1,1-Dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-hydroxy-6,6-dimethyl-6H-dibenzo(b,d)pyran-9-on;(-)-trans-3-(1,1-Dimethylheptyl-7,8,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-6H-dibenzo(b,d)pyran-9(6aH)-on;(+-)-3-(1,1-Dimethylheptyl)-6,6abeta,7,8,10,10aalpha-hexahydro-1-hydroxy-6,6-dimethyl-9H-dibenzo(b,d)pyran-9-one;Cesamet;Nabilona;UNII-2N4O9L084N;9H-Dibenzo[b,d]pyran-9-one,3-(1,1-dimethylheptyl)-6,6a,7,8,10,10a-hexahydro-1-hydroxy-6,6-dimethyl-,(6aR,10aR)-rel-; |
EINECS: | 200-835-2 |
Density: | 1.029 g/cm3 |
Melting Point: | 155-156°C |
Boiling Point: | 457.4 °C at 760 mmHg |
Flash Point: | 145.4 °C |
Solubility: | DMSO: ~18 mg/mL |
Appearance: | White solid |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
Safety: | 36/37/39-45 |
PSA: | 46.53000 |
LogP: | 6.26400 |
1. Introduction of Nabilone
Nabilone is one kind of white solid. The IUPAC name of this chemical is (6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one. Besides, Nabilone belongs to Chiral Reagents;Heterocycles;Intermediates & Fine Chemicals;Pharmaceuticals;Isotope Labelled Compounds. In addition, Nabilone Classification Code is Anti-Anxiety Agents; Antiemetics; Autonomic Agents; Central Nervous System Agents; Central Nervous System Depressants; Drug / Therapeutic Agent; Gastrointestinal Agents; Peripheral Nervous System Agents; Psychotropic Drugs; Reproductive Effect; Tranquilizer [minor]; Tranquilizing Agents. What's more, its solubility in DMSO is 18 mg/mL.
2. Properties of Nabilone
Physical properties about Nabilone are:
(1)ACD/LogP: 7.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.05; (4)ACD/LogD (pH 7.4): 7.05; (5)ACD/BCF (pH 5.5): 134475.02; (6)ACD/BCF (pH 7.4): 133760.97; (7)ACD/KOC (pH 5.5): 163173.94; (8)ACD/KOC (pH 7.4): 162307.5; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 109.41 cm3; (14)Molar Volume: 361.8 cm3; (15)Surface Tension: 36.8 dyne/cm; (16)Density: 1.029 g/cm3; (17)Flash Point: 145.4 °C; (18)Enthalpy of Vaporization: 74.5 kJ/mol; (19)Boiling Point: 457.4 °C at 760 mmHg; (20)Vapour Pressure: 5.52E-09 mmHg at 25 °C.
3. Structure Descriptors of Nabilone
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCC(C)(C)C1=CC2=C(C3CC(=O)CCC3C(O2)(C)C)C(=C1)O
(2)Isomeric SMILES: CCCCCCC(C)(C)C1=CC2=C([C@@H]3CC(=O)CC[C@H]3C(O2)(C)C)C(=C1)O
(3)InChI: InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1
(4)InChIKey: GECBBEABIDMGGL-RTBURBONSA-N
(5)Smiles: c12[C@@H]3[C@@H](C(C)(C)Oc1cc(C(CCCCCC)(C)C)cc2O)CCC(C3)=O
4. Toxicity of Nabilone
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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cat | LD50 | oral | > 1mg/kg (1mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: ATAXIA | Fundamental and Applied Toxicology. Vol. 9, Pg. 185, 1987. |
dog | LD50 | intravenous | > 1mg/kg (1mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: FOOD INTAKE (ANIMAL) BEHAVIORAL: ATAXIA | Fundamental and Applied Toxicology. Vol. 9, Pg. 185, 1987. |
dog | LD50 | oral | > 5mg/kg (5mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Fundamental and Applied Toxicology. Vol. 9, Pg. 185, 1987. |
monkey | LD50 | oral | > 10mg/kg (10mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: FOOD INTAKE (ANIMAL) | Fundamental and Applied Toxicology. Vol. 9, Pg. 185, 1987. |
mouse | LD50 | oral | > 1000mg/kg (1000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: STRAUB TAIL | Fundamental and Applied Toxicology. Vol. 9, Pg. 185, 1987. |
rat | LD50 | oral | > 1000mg/kg (1000mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Fundamental and Applied Toxicology. Vol. 9, Pg. 185, 1987. |