The Morphinan, 3-methoxy-17-methyl-, (9α,13α,14α)-, hydrobromide (1:1), with the CAS registry number 125-69-9 and EINECS registry number 204-750-1, has the systematic name of (9α,13α,14α)-3-methoxy-17-methylmorphinan hydrobromide. And the molecular formula of this chemical is C18H26BrNO. What's more, it is usually used as central nervous antitussive.
The physical properties of Morphinan, 3-methoxy-17-methyl-, (9α,13α,14α)-, hydrobromide (1:1) are as following: (1)ACD/LogP: 4.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14.9; (7)ACD/KOC (pH 5.5): 4.22; (8)ACD/KOC (pH 7.4): 78.03; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.47 Å2; (13)Flash Point: 212.3 °C; (14)Enthalpy of Vaporization: 70.35 kJ/mol; (15)Boiling Point: 427.5 °C at 760 mmHg; (16)Vapour Pressure: 7.88E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Br.COc3ccc4C[C@@H]1N(C)CC[C@]2(CCCC[C@H]12)c4c3
(2)InChI: InChI=1/C18H25NO.BrH/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H/t15-,17+,18+;/m1./s1
(3)InChIKey: MISZALMBODQYFT-URVXVIKDBZ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
cat | LD50 | intravenous | 19800ug/kg (19.8mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 1207, 1972. |
child | TDLo | oral | 30mg/kg (30mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA | Pediatrics. Vol. 59, Pg. 117, 1977. |
dog | LD50 | subcutaneous | 157mg/kg (157mg/kg) | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 54, Pg. 688, 1958. | |
dog | LDLo | intravenous | 30mg/kg (30mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 1916, 1969. | |
guinea pig | LD50 | oral | 336mg/kg (336mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 1207, 1972. |
guinea pig | LD50 | subcutaneous | 150mg/kg (150mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 1207, 1972. |
mammal (species unspecified) | LD50 | unreported | 150mg/kg (150mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Chemical and Pharmaceutical Bulletin. Vol. 20, Pg. 1706, 1972. |
man | TDLo | oral | 57gm/kg/5Y-I (57000mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: ATAXIA | American Journal of Emergency Medicine. Vol. 13, Pg. 174, 1995. |
mouse | LD50 | intravenous | 34mg/kg (34mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 1207, 1972. |
mouse | LD50 | oral | 165mg/kg (165mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 109, Pg. 189, 1953. | |
mouse | LD50 | subcutaneous | 125mg/kg (125mg/kg) | United States Patent Document. Vol. #3031377, | |
rabbit | LD50 | intravenous | 15mg/kg (15mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: REGIDITY LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Journal of Pharmacology and Experimental Therapeutics. Vol. 109, Pg. 189, 1953. |
rat | LD50 | oral | 350mg/kg (350mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE | Journal of Pharmacology and Experimental Therapeutics. Vol. 109, Pg. 189, 1953. |
rat | LD50 | subcutaneous | 423mg/kg (423mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 1207, 1972. |
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