CAS No.147-24-0,Diphenhydramine hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	147-24-0
Name:	Diphenhydramine hydrochloride
Article Data:	5

Formula:	C₁₇H₂₁NO^.HCl
Molecular Weight:	291.821
Synonyms:	Ethanamine,2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride (9CI);2-Diphenylmethoxy-N,N-dimethylethylamine hydrochloride;Alledryl;Allergina;Amidryl;Bagodryl;Bena;Benadrilhydrochloride;Benison;Benodine;Benzantin;Benzhydrol b-dimethylaminoethyl ether hydrochloride;Denydryl;Dibondrin;Dimedrol;Diphantine;Fenylhist;
EINECS:	205-687-2
Density:	1.024 g/cm³
Melting Point:	168-172 °C
Boiling Point:	343.7 °C at 760 mmHg
Flash Point:	101.5 °C
Solubility:	1000 g/L in water
Appearance:	White crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36
PSA:	12.47000
LogP:	4.15620

Synthetic route

: 17616-20-5
benzhydryl-(2-hydroxy-ethyl)-dimethyl-ammonium; chloride

: 147-24-0
diphenhydramine hydrochloride

: 90-99-3
diphenylchloromethane

: 147-24-0
diphenhydramine hydrochloride

: 108-01-0
2-(N,N-dimethylamino)ethanol

: 90-99-3
diphenylchloromethane

A: 147-24-0
diphenhydramine hydrochloride

B: 2498-25-1
2-(N,N-dimethylamino)ethanol hydrochloride

Conditions

Conditions	Yield
With sodium hydroxide In water; isopropyl alcohol at 175℃; under 12929 Torr; for 0.266667h; Overall yield = 71 %Spectr.;

...Expand

: 108-01-0
2-(N,N-dimethylamino)ethanol

: 90-99-3
diphenylchloromethane

: 147-24-0
diphenhydramine hydrochloride

Conditions

Conditions	Yield
Stage #1: 2-(N,N-dimethylamino)ethanol; diphenylchloromethane at 180℃; for 0.25h; Flow reactor; Stage #2: With sodium hydroxide In hexane; water at 140℃; under 12751.3 Torr; Flow reactor; Stage #3: With hydrogenchloride In diethyl ether; hexane; water

: 58-73-1
2-diphenylmethoxy-N,N-dimethylethanamine

: 147-24-0
diphenhydramine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In ethanol at 20℃; for 1h; Time;	9.6 mmol

: 108-86-1
bromobenzene

: 147-24-0
diphenhydramine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: magnesium / 0.67 h / Reflux; Inert atmosphere 1.2: 5 h / Reflux; Inert atmosphere 2.1: toluene / 4 h / Reflux 3.1: toluene / 20 h / Reflux 3.2: 25 °C View Scheme

: 108-01-0
2-(N,N-dimethylamino)ethanol

: 776-74-9
Bromodiphenylmethane

: 147-24-0
diphenhydramine hydrochloride

Conditions

Conditions	Yield
Stage #1: 2-(N,N-dimethylamino)ethanol; Bromodiphenylmethane In toluene for 20h; Williamson Ether Synthesis; Reflux; Stage #2: With hydrogenchloride In diethyl ether at 25℃;

: 100-52-7
benzaldehyde

: 147-24-0
diphenhydramine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: magnesium / 0.67 h / Reflux; Inert atmosphere 1.2: 5 h / Reflux; Inert atmosphere 2.1: toluene / 4 h / Reflux 3.1: toluene / 20 h / Reflux 3.2: 25 °C View Scheme

: 91-01-0
1,1-Diphenylmethanol

: 147-24-0
diphenhydramine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: toluene / 4 h / Reflux 2.1: toluene / 20 h / Reflux 2.2: 25 °C View Scheme

: 147-24-0
diphenhydramine hydrochloride

: 31121-93-4
sodium 2-(4-isobutylphenyl)propionate

: diphenhydraminium ibuprofenate

Conditions

Conditions	Yield
In water at 40℃; for 24h;	79%

Raw Materials

108-01-0

90-99-3

Downstream Products

91-01-0

90-99-3

58-73-1

108-01-0

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Consensus Reports

Reported in NTP Carcinogenesis Studies (feed); Equivocal Evidence: rat NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. 206- NTP-TR-355 (1989). ; (feed); No Evidence: mouse NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. 206- NTP-TR-355 (1989). .

Specification

The Diphenhydramine hydrochloride, with the CAS registry number 147-24-0, is also known as 2-(Diphenylmethoxy)-N,N-dimethylethanaminhydrochlorid. It belongs to the product categories of Anilines, Aromatic Amines and Nitro Compounds; API Intermediates; Amines; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; Histamine receptor. Its EINECS registry number is 205-687-2. This chemical's molecular formula is C₁₇H₂₂ClNO and molecular weight is 291.82. What's more, both its IUPAC name and systematic name are the same which is called 2-Benzhydryloxy-N,N-dimethylethanamine hydrochloride. This chemical should be stored in a cool, dry and well-ventilated place. It is used as histamine receptor antagonist, antihistaminic, sedative, hypnotic.

Physical properties about Diphenhydramine hydrochloride are: (1)ACD/LogP: 3.662; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 15.29; (7)ACD/KOC (pH 5.5): 3.15; (8)ACD/KOC (pH 7.4): 100.11; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 12.47 Å²; (13)Flash Point: 101.5 °C; (14)Enthalpy of Vaporization: 58.76 kJ/mol; (15)Boiling Point: 343.7 °C at 760 mmHg; (16)Vapour Pressure: 6.9E-05 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful if swallowed. Therefore, you should wear suitable protective clothing.

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

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	oral	12500ug/kg (12.5mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)	Journal of Pediatrics. Vol. 90, Pg. 1017, 1977.
child	TDLo	skin	60mg/kg/6H-I (60mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: ATAXIA	Clinical Pediatrics Vol. 25, Pg. 163, 1986.
dog	LD50	intravenous	24mg/kg (24mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 227, 1947.
guinea pig	LD50	intraperitoneal	75mg/kg (75mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 83, Pg. 120, 1945.
guinea pig	LD50	oral	280mg/kg (280mg/kg)		Journal of Allergy. Vol. 27, Pg. 57, 1956.
guinea pig	LD50	subcutaneous	40mg/kg (40mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Pharmacology and Experimental Therapeutics. Vol. 113, Pg. 72, 1955.
hamster	LD50	intravenous	18mg/kg (18mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 371, 1949.
mammal (species unspecified)	LD50	intraperitoneal	80mg/kg (80mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 328, 1953.
man	TDLo	oral	10714ug/kg (10.714mg/kg)	AUTONOMIC NERVOUS SYSTEM: PARASYMPATHOLYTIC BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	American Journal of Emergency Medicine. Vol. 4, Pg. 369, 1986.
mouse	LD50	intraperitoneal	56mg/kg (56mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 112, Pg. 318, 1954.
mouse	LD50	intravenous	20mg/kg (20mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA	Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 72, 1955.
mouse	LD50	oral	164mg/kg (164mg/kg)		Drugs in Japan Vol. -, Pg. 550, 1995.
mouse	LD50	subcutaneous	99200ug/kg (99.2mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 54, Pg. 33, 1958.
pigeon	LD50	intramuscular	63mg/kg (63mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING	Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 46, Pg. 140, 1957.
rabbit	LD50	intravenous	10mg/kg (10mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: EXCITEMENT	Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 4, Pg. 150, 1945.
rat	LD50	intraperitoneal	82mg/kg (82mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 102, Pg. 250, 1951.
rat	LD50	intravenous	35mg/kg (35mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 12, Pg. 2769, 1984.
rat	LD50	oral	500mg/kg (500mg/kg)		Drugs in Japan Vol. 6, Pg. 334, 1982.
rat	LD50	subcutaneous	201mg/kg (201mg/kg)		Yakugaku Zasshi. Journal of Pharmacy. Vol. 81, Pg. 261, 1961.
women	TDLo	oral	83mg/kg (83mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)	Critical Care Medicine. Vol. 16, Pg. 1161, 1988.