CAS No.1229-29-4,Doxepin hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1229-29-4
Name:	Doxepin hydrochloride
Article Data:	12

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

Raw Materials

139-02-6

7115-91-5

19070-16-7

724-98-1

109-54-6

Downstream Products

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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%.

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.