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Basic Information

Molecular Structure:
CAS No.:	58-73-1
Name:	Diphenhydramine
Article Data:	39

Formula:	C₁₇H₂₁NO
Molecular Weight:	255.36
Synonyms:	Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-;Ethylamine,2-(diphenylmethoxy)-N,N-dimethyl- (7CI,8CI);2-(Diphenylmethoxy)-N,N-dimethylethylamine;Benzhydramine;Dimedrol base;FAR 90X2;N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine;O-Benzhydryldimethylaminoethanol;Probedryl;a-(2-Dimethylaminoethoxy)diphenylmethane;b-Dimethylaminoethylbenzhydrylether;N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine;
EINECS:	200-396-7
Density:	1.025 g/cm³
Melting Point:	167-172 °C
Boiling Point:	343.734 °C at 760 mmHg
Flash Point:	101.53 °C
Appearance:	clear light yellow liquid
PSA:	12.47000
LogP:	3.35420

Synthetic route

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

: 91-01-0
1,1-Diphenylmethanol

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

Conditions

Conditions	Yield
With di(n-butyl)tin oxide; 3-methyl-1-propylimidazolium bromide In neat (no solvent) for 8h; Reagent/catalyst; Reflux;	98%

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

: 90-99-3
diphenylchloromethane

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

Conditions

Conditions	Yield
With sodium hydroxide In water at 175℃; under 12929 Torr; for 0.266667h;	93%
In acetonitrile at 200℃; for 0.0833333h; Temperature;

: 91-01-0
1,1-Diphenylmethanol

: 107-99-3
2-(dimethylamino)ethyl chloride

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

Conditions

Conditions	Yield
With sodium hydride In benzene 1. room temperature, 90 min; 2. 60 deg C, 30 min;	92%

: 67-56-1
methanol

: 17471-10-2
Desmethyldiphenhydramine

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

Conditions

Conditions	Yield
With aluminum (III) chloride; water In acetonitrile at 20℃; Irradiation;	88%

: 26926-47-6
2-diphenylmethoxyethanol

: 124-40-3
dimethyl amine

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

B: 1119277-62-1
2-(dimethylamino)-3,3-diphenylpropan-1-ol

Conditions

Conditions	Yield
With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; bis[2-(diphenylphosphino)phenyl] ether In toluene at 20℃; Inert atmosphere; Reflux;	A 10% B 67%

...Expand

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

: (E)-1-benzhydryl-3-(1,3-dimethylimidazol-2-ylidene)triazene

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

Conditions

Conditions	Yield
With toluene-4-sulfonic acid at 60℃; for 36h;	35%

: 41858-14-4
2-(Diphenylmethoxy)-N,N-dimethylacetamid

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

Conditions

Conditions	Yield
With lithium aluminium tetrahydride; diethyl ether

: 32669-06-0
1,1'-[(2-chloroethoxy)methylene]bis-benzene

: 124-40-3
dimethyl amine

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

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

: 776-74-9
Bromodiphenylmethane

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

Conditions

Conditions	Yield
With sodium carbonate; benzene at 120 - 125℃;
In acetonitrile at 200℃; for 0.166667h; Temperature;
In toluene for 20h; Williamson Ether Synthesis; Reflux;

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

: 908093-98-1
diazodiphenylmethane

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

Conditions

Conditions	Yield
With benzene

Raw Materials

107-99-3

124-40-3

108-01-0

32669-06-0

90-99-3

26926-47-6

1122-91-4

147-24-0

Downstream Products

91-01-0

Total:141 Page 1 of 4 1 2 3 4 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Diphenhydramine, with the CAS registry number 58-73-1, is also known as N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine. Its EINECS number is 200-396-7. This chemical's molecular formula is C₁₇H₂₁NO and molecular weight is 255.35. What's more, its systematic name is 2-(Diphenylmethoxy)-N,N-dimethylethanamine. Its classification codes are: (1)Anesthetics; (2)Anesthetics, local; (3)Anti-allergic agents; (4)Antiemetics; (5)Autonomic Agents; (6)Central Nervous System Agents; (7)Central Nervous System Depressants; (8)Drug / Therapeutic Agent; (9)Gastrointestinal Agents; (10)Histamine Agents; (11)Histamine Antagonists; (12)Histamine H1 antagonists; (13)Human Data; (14)Hypnotics and Sedatives; (15)Mutation data; (16)Neurotransmitter Agents; (17)Peripheral Nervous System Agents; (18)Reproductive Effect; (19)Sensory System Agents. This chemical is a first generation (typical) antihistamine used to treat a number of conditions including: allergic symptoms and itchiness, the common cold, insomnia, motion sickness, and extrapyramidal symptoms. It has a histamine H1 antagonist used as an antiemetic, antitussive, for dermatoses and pruritus, for hypersensitivity reactions, as a hypnotic, an antiparkinson, and as an ingredient in common cold preparations. It has some undesired antimuscarinic and sedative effects.

Physical properties of Diphenhydramine are: (1)ACD/LogP: 2.997; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.13; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 4.78; (7)ACD/KOC (pH 5.5): 1.37; (8)ACD/KOC (pH 7.4): 43.56; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 12.47 Å²; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 79.568 cm³; (15)Molar Volume: 249.226 cm³; (16)Polarizability: 31.543×10^-24cm³; (17)Surface Tension: 38.67 dyne/cm; (18)Density: 1.025 g/cm³; (19)Flash Point: 101.53 °C; (20)Enthalpy of Vaporization: 58.762 kJ/mol; (21)Boiling Point: 343.734 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by (2-chloro-ethyl)-dimethyl-amine and diphenylmethanol at the room temperature. This reaction will need reagent NaH and solvent benzene with the reaction time of 1.5 hours. The yield is about 92%.

Diphenhydramine can be prepared by (2-chloro-ethyl)-dimethyl-amine and diphenylmethanol at the room temperature

Uses of Diphenhydramine: it can be used to produce C₂₂H₂₈NO₃(1+)·Cl(1-). It will need reagent acetone. The yield is about 80%.

Diphenhydramine can be used to produce C22H28NO3(1+)·Cl(1-)

You can still convert the following datas into molecular structure:
(1)SMILES: O(CCN(C)C)C(c1ccccc1)c2ccccc2
(2)Std. InChI: InChI=1S/C17H21NO/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
(3)Std. InChIKey: ZZVUWRFHKOJYTH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	intraperitoneal	75mg/kg (75mg/kg)		Therapie. Vol. 28, Pg. 767, 1973.
guinea pig	LD50	subcutaneous	56mg/kg (56mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 4, Pg. 189, 1954.
human	TDLo	oral	714ug/kg (.714mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ALTERATION OF OPERANT CONDITIONING BEHAVIORAL: CHANGES IN PSYCHOPHYSIOLOGICAL TESTS	Drug Development Research. Vol. 27, Pg. 33, 1992.
man	LDLo	unreported	7353ug/kg (7.353mg/kg)		"Poisoning; Toxicology, Symptoms, Treatments," 2nd ed., Arena, J.M., Springfield, IL, C.C. Thomas, 1970Vol. 2, Pg. 73, 1970.
mouse	LD50	intraperitoneal	56mg/kg (56mg/kg)		Yakkyoku. Pharmacy. Vol. 34, Pg. 27, 1983.
mouse	LD50	intravenous	29mg/kg (29mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Russian Pharmacology and Toxicology Vol. 40, Pg. 42, 1977.
mouse	LD50	oral	160mg/kg (160mg/kg)		Chimica Therapeutica. Vol. 7, Pg. 224, 1972.
mouse	LD50	subcutaneous	50mg/kg (50mg/kg)		Bollettino Chimico Farmaceutico. Vol. 111, Pg. 293, 1972.
rat	LD50	intraperitoneal	280mg/kg (280mg/kg)		Indian Journal of Medical Research. Vol. 59, Pg. 614, 1971.
rat	LD50	intravenous	42mg/kg (42mg/kg)		Drugs in Japan Vol. -, Pg. 476, 1990.
rat	LD50	oral	390mg/kg (390mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Russian Pharmacology and Toxicology Vol. 40, Pg. 42, 1977.
rat	LD50	subcutaneous	474mg/kg (474mg/kg)		Drugs in Japan Vol. -, Pg. 476, 1990.
women	TDLo	multiple routes	793ug/kg/1H-I (.793mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) BEHAVIORAL: ATAXIA BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"	Pharmacotherapy Vol. 14, Pg. 492, 1994.
women	TDLo	oral	30mg/kg (30mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	Deutsche Medizinische Wochenschrift. Vol. 120, Pg. 1695, 1995.
women	TDLo	oral	82mg/kg (82mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: COMA	Toxicology Letters. Vol. 109(Suppl,
women	TDLo	oral	178mg/kg (178mg/kg)	CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Annals of Emergency Medicine. Vol. 33, Pg. 104, 1999.