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Dextromethorphan hydrobromide
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Name

Dextromethorphan hydrobromide

 EINECS 204-750-1
CAS No. 125-69-9 Density N/A
PSA 12.47000 LogP 4.27940
Solubility Soluble in water (40 mM), and alcohol (1:10). Melting Point 125-127℃
Formula C18H26BrNO Boiling Point 427.5 °C at 760 mmHg
Molecular Weight 352.315 Flash Point 212.3 °C
Transport Information N/A Appearance N/A
Safety 36/37 Risk Codes 22
Molecular Structure Molecular Structure of 125-69-9 (DEXTROMETHORPHAN HYDROBROMIDE) Hazard Symbols Xn
Synonyms

Dextromethorphan Hydrobromide;Dextromethorphan HBr;(1S,9S,10S)-4-méthoxy-17-méthyl-17-azatétracyclo[7.5.3.01,10.02,7]heptadéca-2,4,6-triène bromhydrate;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene hydrobromide;(1S,9S,10S)-4-Methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trienhydrobromid;(9a,13a,14a)-3-methoxy-17-methylmorphinan hydrobromide (1:1);(9α,13α,14α)-3-Methoxy-17-methylmorphinan hydrobromide (1:1);morphinan, 3-methoxy-17-methyl-, (9a,13a,14a)-, hydrobromide (1:1);morphinan, 3-methoxy-17-methyl-, (9α,13α,14α)-, hydrobromide;

 

Dextromethorphan hydrobromide Specification

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.