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Dimenhydrinate

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Name

Dimenhydrinate

EINECS 208-350-8
CAS No. 523-87-5 Density 1.2586 (rough estimate)
PSA 85.15000 LogP 2.96790
Solubility Slightly soluble (0.1-1 g/100 mL at 22 °C) in water Melting Point 102-107 °C
Formula C17H21NO.C7H7ClN4O2 Boiling Point 343.7 °C at 760 mmHg
Molecular Weight 469.971 Flash Point 101.5 °C
Transport Information N/A Appearance white crystalline powder
Safety 22-26-36/37/39-53 Risk Codes 22-61-36/37/38
Molecular Structure Molecular Structure of 523-87-5 (Dimenhydrinate) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

b-Dimethylaminoethanol diphenylmethyl ether;8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione compound with 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1);2-(Benzhydryloxy)-N,N-dimethylethylamine 8-chlorotheophyllinate;N-(2-Diphenylmethoxyethyl)-N,N-dimethylammonium 8-chlorotheophyllinate;Dimenhydrinate;

 

Dimenhydrinate Consensus Reports

Reported in EPA TSCA Inventory.

Dimenhydrinate Specification

The Dimenhydrinate, with the CAS register number  is 523-87-5. It also can be called as N-(2-Diphenylmethoxyethyl)-N,N-dimethylammonium 8-chlorotheophyllinate and the IUPAC name about this chemical is 2-benzhydryloxy-N,N-dimethylethanamine; 8-chloro-1,3-dimethyl-7H-purine-2,6-dione. The molecular formula about this chemical is C17H21NO.C7H7ClN4O2 and the molecular weight is 469.97. Classification aode about this chemical are Anti-emetic, Antiemetics, Autonomic Agents.It is a drug combination that contains diphenhydramine and theophylline. It is used for treating vertigo, motion sickness, and nausea associated with pregnancy. It is not effective in the treatment of nausea associated with cancer chemotherapy.

Physical properties about Dimenhydrinate are:
(1)ACD/LogP: 3.66; (2)ACD/LogD (pH 5.5): 0.79; (3)ACD/LogD (pH 7.4): 2.29; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 15.29; (6)ACD/KOC (pH 5.5): 3.15; (7)ACD/KOC (pH 7.4): 100.11; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 12.47Å2; (11)Flash Point: 101.5 °C; (12)Enthalpy of Vaporization: 58.76 kJ/mol; (13)Boiling Point: 343.7 °C at 760 mmHg; (14)Vapour Pressure: 6.9E-05 mmHg at 25°C.

Uses  of Dimenhydrinate:
The Dimenhydrinate is a drug combination that contains Diphenhydramine and Theophylline. It is used for treating vertigo, motion sickness, and nausea associated with pregnancy. It is not effective in the treatment of nausea associated with cancer chemotherapy. In addition, it has successfully been used as an antiemetic and sedative in housepets. It is commonly used to reduce the effects of idiopathic vestibular syndrome.

Safety information of Dimenhydrinate:
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and it is irritating to eyes, respiratory system and skin, it may cause harm to the unborn child. When you are using it, wear suitable protective clothing, gloves and eye/face protection, you do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C2N(c1nc(Cl)nc1C(=O)N2C)C.O(CCN(C)C)C(c1ccccc1)c2ccccc2;
(2)Std. InChI:InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10);
(3)Std. InChIKey:NFLLKCVHYJRNRH-UHFFFAOYSA-N.

The toxicity data of Dimenhydrinate is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TDLo oral 714ug/kg (0.714mg/kg) BEHAVIORAL: EXCITEMENT Allergy. Vol. 50(Suppl,
infant TDLo oral 114mg/kg (114mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: COMA

CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)
Journal of Toxicology, Clinical Toxicology. Vol. 29, Pg. 527, 1991.
man TDLo oral 714ug/kg (0.714mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" Allergy. Vol. 55, Pg. 297, 2000.
man TDLo oral 11400ug/kg (11.4mg/kg) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" American Journal of Psychiatry. Vol. 128, Pg. 1012, 1972.
mouse LD50 intraperitoneal 149mg/kg (149mg/kg)   Drugs in Japan Vol. 6, Pg. 346, 1982.
mouse LD50 intravenous 90mg/kg (90mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 759, 1967.
mouse LD50 oral 203mg/kg (203mg/kg)   Drugs in Japan Vol. 6, Pg. 346, 1982.
mouse LD50 subcutaneous 400mg/kg (400mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 759, 1967.
pigeon LD50 intramuscular > 200mg/kg (200mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 46, Pg. 140, 1957.
rat LD50 intravenous 200mg/kg (200mg/kg)   Compilation of LD50 Values of New Drugs.
rat LD50 oral 1320mg/kg (1320mg/kg)   Drugs in Japan Vol. 6, Pg. 346, 1982.
women LDLo oral 100mg/kg (100mg/kg) BRAIN AND COVERINGS: INCREASED INTRACRANIAL PRESSURE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)
Annals of Emergency Medicine. Vol. 22, Pg. 1481, 1993.
 

 

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