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