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Basic Information

Molecular Structure:
CAS No.:	51-55-8
Name:	Atropine
Article Data:	35

Formula:	C₁₇H₂₃NO₃
Molecular Weight:	289.375
Synonyms:	1aH,5aH-Tropan-3a-ol (?à)-tropate (ester) (8CI);Tropine tropate;dl-Hyoscyamine;
EINECS:	200-104-8
Density:	1.194 g/cm³
Melting Point:	115-118 °C
Boiling Point:	429.804 °C at 760 mmHg
Flash Point:	213.738 °C
Solubility:	1.6g/L(18 oC)
Appearance:	white crystalline powder
Hazard Symbols:	T+,Xn
Risk Codes:	26/28-36/37/38-20/21/22
Safety:	25-45-36-26
PSA:	49.77000
LogP:	1.86880

Synthetic route

: 55-48-1, 300-40-3, 620-61-1, 1867-24-9, 2472-17-5, 2623-69-0, 14844-27-0, 5908-99-6
(1R,3r,5S)-3-tropoyloxytropanium sulfate

: 51-55-8
Atropine

Conditions

Conditions	Yield
With sodium hydroxide In water at 5℃; pH=12 - 13; Reagent/catalyst;	90%

: 4574-60-1
atropine N-oxide hydrochloride

A: 51-55-8
Atropine

B: 16839-98-8
Noratropine

Conditions

Conditions	Yield
Stage #1: atropine-N-oxide hydrochloride With ferrocene In isopropyl alcohol at 80℃; for 24h; Stage #2: With sodium hydroxide In chloroform; water; isopropyl alcohol	A 21% B 59%

: 3-Hydroxy-2-phenyl-propionic acid (1R,3R,5S)-8-methyl-8-oxy-8-aza-bicyclo[3.2.1]oct-3-yl ester; compound with phthalic acid

A: 51-55-8
Atropine

B: 16839-98-8
Noratropine

Conditions

Conditions	Yield
With iron(II) sulfate In methanol at 20℃; for 6h;	A 12% B 51%

: 50-00-0
formaldehyd

: 1690-22-8
NA 181

: 51-55-8
Atropine

Conditions

Conditions	Yield
With sodium methylate In dimethyl sulfoxide at 20℃;	50%
With sodium hydroxide In water at 100℃; under 5171.62 Torr; for 0.4h; Temperature; Flow reactor;

: 529-64-6
Tropic acid

: 120-29-6
3-tropanol

: 51-55-8
Atropine

Conditions

Conditions	Yield
With water und wiederholtes Eindampfen des entstandenen tropasauren Tropins mit verd.Salzsaeure;

: 16839-98-8
Noratropine

: 74-88-4
methyl iodide

: 51-55-8
Atropine

Conditions

Conditions	Yield
With methanol

atropa belladonna: atropa belladonna

: 51-55-8
Atropine

Conditions

Conditions	Yield
aus Wurzeln;

acetyl-dl-tropic acid-chloride: acetyl-dl-tropic acid-chloride

hydrochloride of tropine: hydrochloride of tropine

: 51-55-8
Atropine

Conditions

Conditions	Yield
Man laesst das entstandene salzsaure Acetylatropin in waessr.Loesung bei Zimmertemperatur stehen;
Man laesst das entstandene salzsaure Acetylatropin in waessr.Loesung bei Zimmertemperatur stehen;

hyoscyamine: hyoscyamine

: 51-55-8
Atropine

Conditions

Conditions	Yield
at 110 - 120℃;
With sodium hydroxide; ethanol
With sodium hydroxide; ethanol; carbon dioxide at 5℃;
at 120 - 130℃;
With methanol; phenol

: 529-64-6
Tropic acid

tropine sulfate: tropine sulfate

: 51-55-8
Atropine

Conditions

Conditions	Yield
With isopropyl alcohol

Raw Materials

74-88-4

120-29-6

529-64-6

4574-60-1

16839-98-8

Downstream Products

515-30-0

538-09-0

529-64-6

65-85-0

Total:149 Page 1 of 4 1 2 3 4 Next>>

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History

Atropine (CAS NO.51-55-8) extracts from the Egyptian henbane were used by Cleopatra in the last century B.C. to dilate her pupils, in the hope that she would appear more alluring. The mydriatic effects of atropine were studied among others by the German chemist Friedrich Ferdinand Runge (1795–1867). In 1831, the pharmacist Mein succeeded the pure crystalline isolation of atropine. Its substance was first synthesized in 1901 by German chemist Richard Willstätter. The mydriatic effects of atropine were studied among others by the German chemist Friedrich Ferdinand Runge (1795–1867).

Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Atropine, with the CAS registry number 51-55-8, is also known as beta-Phenyl-gamma-oxypropionsaeure-tropyl-ester. It belongs to the product categories of Pharmaceutical; Alkaloids; Biochemistry; Tropane Alkaloids. Its EINECS registry number is 200-104-8. This chemical's molecular formula is C₁₇H₂₃NO₃ and molecular weight is 289.37. Its IUPAC name is called [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate. This chemical's classification codes are Adjuvants, anesthesia; Anti-Asthmatic Agents; Anti-arrhythmia agents; Anticholinergic; Autonomic Agents; Bronchodilator agents; Cardiovascular Agents; Central Nervous System Agents; Cholinergic Agents; Cholinergic Antagonists; Drug / Therapeutic Agent; Human Data; Muscarinic antagonists; Mutation data; Mydriatics; Neurotransmitter Agents; Parasympatholytics; Peripheral Nervous System Agents; Reproductive Effect; Respiratory System Agents.

Physical properties of Atropine: (1)ACD/LogP: 1.38; (2)ACD/LogD (pH 5.5): -2; (3)ACD/LogD (pH 7.4): -1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.581; (12)Molar Refractivity: 80.788 cm³; (13)Molar Volume: 242.421 cm³; (14)Surface Tension: 50.459 dyne/cm; (15)Density: 1.194 g/cm³; (16)Flash Point: 213.738 °C; (17)Enthalpy of Vaporization: 72.224 kJ/mol; (18)Boiling Point: 429.804 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

Preparation: Atropine is a tropane alkaloid extracted from deadly nightshade (Atropa belladonna), jimsonweed (Datura stramonium), mandrake (Mandragora officinarum) and other plants of the family Solanaceae. It is a secondary metabolite of these plants and serves as a drug with a wide variety of effects. Atropine can be synthesized by the reaction of tropine with tropic acid in the presence of hydrochloric acid.

Atropine increases firing of the sinoatrial node (SA) and conduction through the atrioventricular node (AV) of the heart, opposes the actions of the vagus nerve, blocks acetylcholine receptor sites, and decreases bronchial secretions. In general, atropine lowers the parasympathetic activity of all muscles and glands regulated by the parasympathetic nervous system. Topical atropine is used as a cycloplegic, to temporarily paralyze the accommodation reflex, and as a mydriatic, to dilate the pupils. Injections of atropine are used in the treatment of bradycardia (an extremely low heart rate), asystole and pulseless electrical activity (PEA) in cardiac arrest. Atropine is also useful in treating second-degree heart block Mobitz Type 1 (Wenckebach block), and also third-degree heart block with a high Purkinje or AV-nodal escape rhythm.

When you are using this chemical, please be cautious about it as the following:
This chemical that at very low levels can cause damage to health. It may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
(2)Isomeric SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
(3)InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?
(4)InChIKey: RKUNBYITZUJHSG-PJPHBNEVSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LDLo	intravenous	70mg/kg (70mg/kg)		"Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 483, 1948.
cat	LDLo	subcutaneous	130mg/kg (130mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 1, 1937.
dog	LDLo	intravenous	50mg/kg (50mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: MUSCLE WEAKNESS GASTROINTESTINAL: NAUSEA OR VOMITING	Proceedings of the Society for Experimental Biology and Medicine. Vol. 40, Pg. 244, 1939.
dog	LDLo	unreported	60mg/kg (60mg/kg)		"Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 513, 1948.
frog	LDLo	intramuscular	750mg/kg (750mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Proceedings of the Society for Experimental Biology and Medicine. Vol. 40, Pg. 244, 1939.
frog	LDLo	subcutaneous	1gm/kg (1000mg/kg)		"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1311, 1935.
guinea pig	LD50	intraperitoneal	400mg/kg (400mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 166, 1952.
guinea pig	LD50	oral	1100mg/kg (1100mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 166, 1952.
human	TDLo	intramuscular	1ug/kg (0.001mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE	"Possible Long-Term Health Effects of Short-Term Exposure to Chemical Agents," National Research Council, 3 vols., Washington, DC, National Academy Press, 1982-85Vol. 1, Pg. L1, 1982.
human	TDLo	oral	33ug/kg (0.033mg/kg)	SENSE ORGANS AND SPECIAL SENSES: VISUAL FIELD CHANGES: EYE BEHAVIORAL: MUSCLE WEAKNESS	Journal of Toxicology, Clinical Toxicology. Vol. 22, Pg. 581, 1984/1985.
man	LDLo	unreported	143ug/kg (0.143mg/kg)		"Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 482, 1948.
man	TDLo	intramuscular	175ug/kg (0.175mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"	Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 32, Pg. 250, 1973.
man	TDLo	intravenous	14ug/kg (0.014mg/kg)	BEHAVIORAL: HEADACHE VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	Annals of Internal Medicine. Vol. 101, Pg. 720, 1984.
mouse	LD50	intradermal	550mg/kg (550mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 59, Pg. 149, 1938.
mouse	LD50	intraperitoneal	30mg/kg (30mg/kg)		Journal of Medicinal Chemistry. Vol. 31, Pg. 683, 1988.
mouse	LD50	intravenous	30mg/kg (30mg/kg)		Journal of Medicinal Chemistry. Vol. 28, Pg. 1760, 1985.
mouse	LD50	oral	75mg/kg (75mg/kg)	BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 59, Pg. 149, 1938.
mouse	LD50	subcutaneous	428mg/kg (428mg/kg)		Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 11, Pg. 457, 1980.
rabbit	LD50	intradermal	500mg/kg (500mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 59, Pg. 149, 1938.
rabbit	LD50	intravenous	50mg/kg (50mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 59, Pg. 149, 1938.
rabbit	LD50	oral	600mg/kg (600mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 59, Pg. 149, 1938.
rabbit	LDLo	intraperitoneal	350ug/kg (0.35mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION CARDIAC: PULSE RATE	Journal of Pharmacology and Experimental Therapeutics. Vol. 60, Pg. 14, 1937.
rabbit	LDLo	subcutaneous	500mg/kg (500mg/kg)		"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1311, 1935.
rat	LD50	intramuscular	920mg/kg (920mg/kg)		Drug and Chemical Toxicology. Vol. 1, Pg. 355, 1978.
rat	LD50	intraperitoneal	280mg/kg (280mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 166, 1952.
rat	LD50	intravenous	73mg/kg (73mg/kg)		Schweizerische Medizinische Wochenschrift. Vol. 76, Pg. 1282, 1946.
rat	LD50	oral	500mg/kg (500mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 155, Pg. 393, 1965.
rat	LD50	subcutaneous	250mg/kg (250mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 68, Pg. 339, 1942.