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Basic Information

Molecular Structure:
CAS No.:	29122-68-7
Name:	Atenolol
Article Data:	14

Formula:	C₁₄H₂₂N₂O₃
Molecular Weight:	266.34
Synonyms:	Acetamide,2-[p-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]- (8CI);(RS)-Atenolol;Alinor;Altol;Anselol;Antipressan;Apo-Atenolol;AteHexal;Atecard;Atelol;Atenblock;Atendol;Atenet;Ateni;Ateno;Atenolol;Aterol;B-Vasc;Betacard;Tenormin;Tenormine;Tensimin;Tredol;Urosin;Vericordin;Xaten;1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol;Catenol;Catenolol;Corotenol;Farnormin;Hipres;ICI 66082;Internolol;Lo-ten;Lotenal;Normalol;Noten;Oraday;Prenormine;SelesBeta;Serten;Telol;Teno-basan;Tenolin;Tenoprin;
EINECS:	249-451-7
Density:	1.125 g/cm³
Melting Point:	154 °C
Boiling Point:	508.049 °C at 760 mmHg
Flash Point:	261.059 °C
Solubility:	0.3 mg/mL in water
Appearance:	white to off-white crystalline solid
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38-20/21/22
Safety:	22-24/25-36-26
PSA:	84.58000
LogP:	1.54330

Synthetic route

: 115538-83-5
1--3-chloropropan-2-ol

: 75-31-0
isopropylamine

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
In water at 10℃; for 12h;	95%

: 29277-73-4
1-(4'-cyanomethylphenoxy)-2-hydroxy-3-(isopropylamino)propane

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
With bis(dimethylphosphinous acid-kP)dimethylphosphinyl-kP-hydridoplatinum(II) In ethanol; water for 72h; Reflux;	93%

: 29122-69-8
(S)-1-[p-(carbamoylmethyl)phenoxy]-2,3-epoxypropane

: 75-31-0
isopropylamine

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
With Sulfated tungstate at 70℃; for 0.333333h; Green chemistry;	90%
Stage #1: (S)-1-[p-(carbamoylmethyl)phenoxy]-2,3-epoxypropane; isopropylamine In N,N-dimethyl-formamide at 60℃; for 12h; Sealed tube; Stage #2: With water In N,N-dimethyl-formamide at 60℃; for 12h; Solvent; Temperature; Sealed tube; regioselective reaction;	82.5%
In methanol for 2h; Heating; Yield given;
In methanol at 20℃; for 20h;

: sodium; 4-carbamoylmethyl-phenolate

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) Amberlite IRA-400 / 1.) H2O, 2.) MeOH, room temperature, 10 h 2: methanol / 2 h / Heating View Scheme

: 623-05-2
(4-hydroxyphenyl)methanol

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: N,N-dimethyl-formamide 2: bis(dimethylphosphinous acid-kP)dimethylphosphinyl-kP-hydridoplatinum(II) / ethanol; water / 18 h / Reflux 3: piperidine / 6 h / 95 - 100 °C 4: methanol / 20 h / 20 °C View Scheme
Multi-step reaction with 4 steps 1: N,N-dimethyl-formamide 2: piperidine / 6 h / 95 - 100 °C 3: methanol / 20 h / 20 °C / 760.05 Torr 4: bis(dimethylphosphinous acid-kP)dimethylphosphinyl-kP-hydridoplatinum(II) / ethanol; water / 72 h / Reflux View Scheme

: 17194-82-0
2-(4-hydroxyphenyl)acetamide

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: piperidine / 6 h / 95 - 100 °C 2: methanol / 20 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1: tetrabutylammomium bromide; sodium hydroxide / water / 50 h / 4 °C 2: water / methanol / 20 °C 3: water / 12 h / 10 °C View Scheme
Multi-step reaction with 2 steps 1.1: potassium carbonate / acetone / 24 h / Inert atmosphere; Reflux 2.1: N,N-dimethyl-formamide / 12 h / 60 °C / Sealed tube 2.2: 12 h / 60 °C / Sealed tube View Scheme

: 14191-95-8
4-cyanomethylphenol

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: bis(dimethylphosphinous acid-kP)dimethylphosphinyl-kP-hydridoplatinum(II) / ethanol; water / 18 h / Reflux 2: piperidine / 6 h / 95 - 100 °C 3: methanol / 20 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1: piperidine / 6 h / 95 - 100 °C 2: methanol / 20 h / 20 °C / 760.05 Torr 3: bis(dimethylphosphinous acid-kP)dimethylphosphinyl-kP-hydridoplatinum(II) / ethanol; water / 72 h / Reflux View Scheme

: 35198-42-6
1-(4'-Cyanomethylphenoxy)-2,3-epoxypropane

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: methanol / 20 h / 20 °C / 760.05 Torr 2: bis(dimethylphosphinous acid-kP)dimethylphosphinyl-kP-hydridoplatinum(II) / ethanol; water / 72 h / Reflux View Scheme

: 29122-69-8
(S)-1-[p-(carbamoylmethyl)phenoxy]-2,3-epoxypropane

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: water / methanol / 20 °C 2: water / 12 h / 10 °C View Scheme

: 143925-21-7
1--2-acetoxy-3-chloropropane

: 29122-68-7
(RS)-atenolol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate; water / methanol / 2 h / 20 °C 2: water / 12 h / 10 °C View Scheme

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Specification

The IUPAC name of Atenolol is 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide. With the CAS registry number 29122-68-7, it is also named as 1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol. The product's categories are Pharmaceutical; Intermediates & Fine Chemicals; Pharmaceuticals; API's; Adrenoceptor. Besides, it is white to off-white crystalline solid, which should be stored in tightly sealed container in a cool, dry place. And you should ensure that the workplaces have good ventilated or exhaust devices. In addition, its molecular formula is C₁₄H₂₂N₂O₃ and molecular weight is 266.34.

The other characteristics of this product can be summarized as: (1)EINECS: 249-451-7; (2)ACD/LogP: 0.34; (3)# of Rule of 5 Violations: 0; (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: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 9; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 74.257 cm³; (13)Molar Volume: 236.659 cm³; (14)Surface Tension: 45.019 dyne/cm; (15)Density: 1.125 g/cm³; (16)Flash Point: 261.059 °C; (17)Melting Point: 154 °C; (18)Enthalpy of Vaporization: 81.95 kJ/mol; (19)Boiling Point: 508.049 °C at 760 mmHg; (20)Solubility: H₂O: 0.3 mg/mL; (21)Vapour Pressure: 0 mmHg at 25 °C.

Uses of Atenolol: this chemical is a selective β1 receptor antagonist, which is used primarily in cardiovascular diseases. It is also used for treatment of cardiovascular diseases and conditions such as hypertension, coronary heart disease, arrhythmias, angina (chest pain) and used to treat and reduce the risk of heart complications following myocardial infarction (heart attack). Additionally, it can be used for the treatment of symptoms of Graves Disease. Furthermore, it can be used to produce S(-)-Atenolol.

This reaction needs Rhizopus arrhizus, aq. Phosphate buffer and Butan-1-ol for 6 days. The yield is 75 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin and harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing to avoid contact with skin and eyes. Moreover, please do not breathe dust.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
(2)InChI: InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
(3)InChIKey: METKIMKYRPQLGS-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
(5)Std. InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	oral	10204ug/kg (10.204mg/kg)	BEHAVIORAL: COMA CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Anesthesiology. Vol. 83, Pg. 204, 1995.
man	TDLo	oral	49mg/kg/30D-I (49mg/kg)	BEHAVIORAL: EXCITEMENT	Journal of Clinical Pyschopharmacology. Vol. 6, Pg. 390, 1986.
man	TDLo	oral	86mg/kg/60D-I (86mg/kg)	BLOOD: "CHANGES IN SERUM COMPOSITION (E.G., TP, BILIRUBIN, CHOLESTEROL)"	American Journal of Medicine. Vol. 85, Pg. 586, 1988.
man	TDLo	oral	129mg/kg/26W- (129mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: COUGH LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Annales de Medecine Interne. Vol. 148, Pg. 505, 1997.
mouse	LD50	intraperitoneal	134mg/kg (134mg/kg)		Toksikologicheskii Vestnik. Vol. (4), Pg. 33, 1995.
mouse	LD50	intravenous	57mg/kg (57mg/kg)	PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 4579, 1980.
mouse	LD50	oral	2gm/kg (2000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 4579, 1980.
mouse	LD50	subcutaneous	> 400mg/kg (400mg/kg)		Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 4579, 1980.
rabbit	LD50	intravenous	50mg/kg (50mg/kg)		Drugs. International Journal of Current Therapeutics and Applied Pharmacology Reviews. Vol. 17, Pg. 425, 1979.
rat	LD50	intravenous	77mg/kg (77mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 4579, 1980.
rat	LD50	oral	> 2gm/kg (2000mg/kg)		Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 4579, 1980.
rat	LD50	subcutaneous	> 600mg/kg (600mg/kg)		Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 8, Pg. 4579, 1980.
women	TDLo	oral	16mg/kg (16mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY OBSTRUCTION	Annals of Emergency Medicine. Vol. 14, Pg. 161, 1985.
women	TDLo	oral	42mg/kg/3W-I (42mg/kg)		British Medical Journal. Vol. 294, Pg. 1324, 1987.
women	TDLo	oral	1080mg/kg/78W (1080mg/kg)	BLOOD: LEUKOPENIA MUSCULOSKELETAL: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Journal of Rheumatology. Vol. 13, Pg. 446, 1986.