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| CAS No.: | 1229-29-4 |
|---|---|
| Name: | Doxepin hydrochloride |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C19H22ClNO |
| Molecular Weight: | 315.843 |
| Synonyms: | 1-Propanamine,3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride (9CI);Dibenz[b,e]oxepin-D11(6H),g-propylamine, N,N-dimethyl-, hydrochloride (7CI,8CI);Dibenz[b,e]oxepin, 1-propanamine deriv.;Adapin;Aponal;Curatin;Doxepinhydrochloride;N,N-Dimethyldibenz[b,e]oxepin-D11(6H),g-propylaminehydrochloride;P 3693A;Quitaxon;Silenor;Sinequan;Sinequin;Doxepin HCl;1-Propanamine,3-(dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-, hydrochloride (1:1); |
| EINECS: | 214-966-8 |
| Melting Point: | 187-189°C |
| Boiling Point: | 413.3 °C at 760 mmHg |
| Flash Point: | 121.3 °C |
| Solubility: | 1 M HCl: 50 mg/mL |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25 |
| Safety: | 36/37/39-45 |
| PSA: | 12.47000 |
| LogP: | 4.76440 |
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Specification
The Adapin is an organic compound with the formula C19H22ClNO. The IUPAC name of this chemical is (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine hydrochloride. With the CAS registry number 1229-29-4, it is also named as 1-propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride. The product's category is Histamine Receptor.
Physical properties about Adapin are: (1)ACD/LogP: 3.86; (2)ACD/LogD (pH 5.5): 0.86; (3)ACD/LogD (pH 7.4): 2.08; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 8.45; (6)ACD/KOC (pH 5.5): 2.98; (7)ACD/KOC (pH 7.4): 50.21; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 12.47 Å2; (11)Flash Point: 121.3 °C; (12)Enthalpy of Vaporization: 66.6 kJ/mol; (13)Boiling Point: 413.3 °C at 760 mmHg; (14)Vapour Pressure: 4.87E-07 mmHg at 25°C.
Uses of Adapin: it can be used to produce 11-[3-(N-Methyl-N-ethoxycarbonylamino)-propyliden]-6,11-dihydro-dibenzo[b.e]oxepin by heating. It will need reagent NaHCO3 and solvent toluene with reaction time of 6 hours. The yield is about 80%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O3c1ccccc1C(c2c(cccc2)C3)=CCCN(C)C
(2)InChI: InChI=1/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H
(3)InChIKey: MHNSPTUQQIYJOT-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H
(5)Std. InChIKey: MHNSPTUQQIYJOT-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| child | TDLo | skin | 75mg/kg (75mg/kg) | BEHAVIORAL: SLEEP CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP | Annals of Pharmacotherpy. Vol. 34, Pg. 328, 2000. |
| dog | LD50 | intramuscular | 40mg/kg (40mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE GASTROINTESTINAL: NAUSEA OR VOMITING BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 889, 1972. |
| dog | LD50 | intravenous | > 27mg/kg (27mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 889, 1972. |
| dog | LDLo | oral | 300mg/kg (300mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE GASTROINTESTINAL: NAUSEA OR VOMITING BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 889, 1972. |
| human | LDLo | oral | 90mg/kg (90mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA BLOOD: HEMORRHAGE | Journal of Analytical Toxicology. Vol. 2, Pg. 18, 1978. |
| human | TDLo | oral | 9300ug/kg (9.3mg/kg) | BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) CARDIAC: CHANGE IN RATE | JAMA, Journal of the American Medical Association. Vol. 237, Pg. 2632, 1977. |
| man | LDLo | oral | 357ug/kg (0.357mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: COMA VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION | Journal of Analytical Toxicology. Vol. 7, Pg. 161, 1983. |
| man | TDLo | oral | 357ug/kg (0.357mg/kg) | LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL" | Australian and New Zealand Journal of Medicine. Vol. 23, Pg. 523, 1993. |
| monkey | LDLo | intravenous | 20400ug/kg (20.4mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Indian Journal of Experimental Biology. Vol. 22, Pg. 539, 1984. |
| mouse | LD50 | intraperitoneal | 79mg/kg (79mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 72, 1972. | |
| mouse | LD50 | intravenous | 15mg/kg (15mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 72, 1972. | |
| mouse | LD50 | oral | 180mg/kg (180mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 889, 1972. |
| mouse | LD50 | subcutaneous | 160mg/kg (160mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 72, 1972. | |
| rabbit | LD50 | intravenous | 11mg/kg (11mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 72, 1972. | |
| rat | LD50 | intraperitoneal | 84mg/kg (84mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 889, 1972. |
| rat | LD50 | intravenous | 13mg/kg (13mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 72, 1972. | |
| rat | LD50 | oral | 147mg/kg (147mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 72, 1972. | |
| rat | LD50 | subcutaneous | 155mg/kg (155mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 889, 1972. |
| women | TDLo | oral | 112mg/kg/4W-I (112mg/kg) | BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" | Journal of Clinical Psychiatry. Vol. 44, Pg. 106, 1983. |
| women | TDLo | oral | 141mg/kg/12W- (141mg/kg) | SENSE ORGANS AND SPECIAL SENSES: TINNITUS: EAR | Southern Medical Journal. Vol. 76, Pg. 1204, 1983. |