3D Mol Similar

Atenolol

Iupac Name：2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide

CAS No.: 29122-68-7

Molecular Weight：266.33608

Modify Date.: 2022-11-05 04:15

Introduction:

Cardioselective ?adrenergic blocker. Antihypertensive, antianginal, antiarrhythmic (class II)

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1. Names and Identifiers

1.1 Name: Atenolol
1.2 Synonyms: (±)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide (±)-Atenolol (RS)-4-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]BENZENEACETAMIDE (RS)-ATENOLOL 1-p-carbamoylmethylphenoxy-3-isopropylamino-2-propanol 2-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide 2-(4-{2-hydroxy-3-[(1-méthyléthyl)amino]propoxy}phényl)acétamide 2-(4-{2-Hydroxy-3-[(1-methylethyl)amino]propoxy}phenyl)acetamid 2-(4-{2-hydroxy-3-[(1-methylethyl)amino]propoxy}phenyl)acetamide 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)-acetamid 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide 2-[4-({2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)phenyl]acetamide 2-[4-(2-Hydroxy-3-Isopropylaminopropoxy)Phenyl]Acetamide 2-[4-[2-hydroxy-3-(1-methylethylamino)propoxy]phenyl]ethanamide 2-[p-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide 2-{4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl}acetamide 2-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide 4-(2-hydroxy-3-[(1-methylethyl)amino]propoxy)benzeneacetamide 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide Alinor Altol Ateni Atenol Benzeneacetamide, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- EINECS 249-451-7 MFCD00057645 noten Seles tenlol TENORMIN Unilo uniloc Xaten

1.3 CAS No.: 29122-68-7

1.4 CID: 2249

1.5 EINECS(EC#): 249-451-7

1.6 Molecular Formula: C14H22N2O3 (isomer)

1.7 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)

1.8 InChkey: METKIMKYRPQLGS-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O

1.10 Isomers Smiles: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O

2. Properties

2.1 Density: 1.125

2.1 Melting point: 152 C

2.1 Refractive index: 1.5110 (estimate)

2.1 Flash Point: 261.1°C

2.1 Precise Quality: 266.16300

2.1 PSA: 84.58000

2.1 logP: 1.54330

2.1 Solubility: H2O: 0.3?mg/mL

2.2 Appearance: White to off-white crystalline powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White or almost white powder.

2.5 Color/Form: white to off-white

2.6 pKa: 9.6(at 25℃)

2.7 Water Solubility: H2O: 0.3?mg/mL

2.8 Spectral Properties: UV max (methanol): 225, 275, 283

2.9 StorageTemp: Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.

3. Use and Manufacturing

3.1 Definition: ChEBI: An ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent.

3.2 Usage: Cardioselective ?adrenergic blocker. Antihypertensive, antianginal, antiarrhythmic (class II)

4. Safety and Handling

4.1 Symbol: GHS02, GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Danger

4.1 Risk Statements: R22

4.1 Safety Statements: 22-24/25-36-26

4.1 Exposure Standards and Regulations: Atenolol, used as a beta adrenergic blocking agent, was approved by FDA for marketing in the United States 8/81.
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed drug products, incl atenolol, approved on the basis of safety and effectiveness by FDA under sections 505 and 507 of the Federal Food, Drug, and Cosmetic Act.
Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392). [

4.2 Octanol/Water Partition Coefficient: log Kow= 0.16

4.3 Hazard Class: IRRITANT

4.3 Hazard Declaration: H225-H302 + H312 + H332-H319

4.3 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

4.4 RIDADR: UN 1648 3 / PGII

4.4 Caution Statement: P210-P261-P302 + P352 + P312-P304 + P340 + P312-P337 + P313-P403 + P235

4.4 Formulations/Preparations: Oral tablets, 25 mg, Tenormin (with povidone), AstraZeneca; 50 mg, atenolol tablets, Tenormin (with povidone; scored), AstraZeneca; 100 mg, atenolol tablets, Tenormin (with povidone), AstraZeneca; parenteral injection, for IV use, 0.5 mg/ml Tenormin, AstraZeneca.
Atehexal, Ateno basan, Atenol, Cuxanorm, Ibinolo, Myocord, Prenormine, Seles Beta, Tenoblock, Tenormin, Uniloc

4.5 WGK Germany: 2

4.5 RTECS: AC3600000

4.5 Safety: Safety Information of?Atenolol (CAS NO.29122-68-7):
Hazard Codes: Xn
Risk Statements: 22-36/37/38-20/21/22
22: Harmful if swallowed
36/37/38: Irritating to eyes, respiratory system and skin
20/21/22: Harmful by inhalation, in contact with skin and if swallowed
Safety Statements: 22-24/25-36-26
22: Do not breathe dust
24/25: Avoid contact with skin and eyes
36: Wear suitable protective clothing
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany: 2
RTECS: AC3600000

4.6 Specification: First Aid Measures of Atenolol (CAS NO.29122-68-7):
Ingestion:Seek medical attention. If individual is drowsy or unconscious, do not give anything by mouth; place individual on the left side with the head down. Contact a physician, medical facility, or poison control center for advice about whether to induce vomiting. If possible, do not leave individual unattended.
Inhalation:If symptoms develop, move individual away from exposure and into fresh air. If symptoms persist, seek medical attention. If breathing is difficult, administer oxygen. Keep person warm and quiet; seek immediate medical attention.
Skin:Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes.
Eyes:If symptoms develop, immediately move individual away from exposure and into fresh air. Flush eyes gently with water for at least 15 minutes while holding eyelids apart; seek immediate medical attention.
Storage:
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.

4.7 Toxicity

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.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Carcinogenicity, Category 2

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation H351 Suspected of causing cancer H362 May cause harm to breast-fed children
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P263 Avoid contact during pregnancy and while nursing.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

29122-68-7Total: 6 Synthesis Route

623-05-2 213 Suppliers

29122-68-7 298 Suppliers

Literatures:
Akisanya, Joseph; Parkins, Adrian W.; Steed, Jonathan W. Organic Process Research and Development, 1998 , vol. 2, # 4 p. 274 - 276
Yield: null

29277-73-4 10 Suppliers

29122-68-7 298 Suppliers

Literatures:
Akisanya, Joseph; Parkins, Adrian W.; Steed, Jonathan W. Organic Process Research and Development, 1998 , vol. 2, # 4 p. 274 - 276
Yield: ~94%

14191-95-8 188 Suppliers

29122-68-7 298 Suppliers

Literatures:
Akisanya, Joseph; Parkins, Adrian W.; Steed, Jonathan W. Organic Process Research and Development, 1998 , vol. 2, # 4 p. 274 - 276
Yield: null

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8. Precursor and Product

precursor:

29277-73-4

75-31-0

14191-95-8

29122-69-8

17194-82-0

35198-42-6

623-05-2

product :

4747-21-1

52299-08-8

56715-13-0

93379-54-5

9. Other Information

9.0 Usage: Cardioselective beta-adrenergic blocker. An antihypertensive

10. Computational chemical data

Molecular Weight: 266.33608g/mol
Molecular Formula: C₁₄H₂₂N₂O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 266.16304257
Monoisotopic Mass: 266.16304257
Complexity: 263
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 84.6
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLABgCIAiFSEAACCAAgIAAIiIEOCIgPNjKEtRuGOCCm0BGbqAeYyICOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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12. Realated Product Infomation

93379-54-5 S(-)-ATENOLOL

1202864-50-3 ATENOLOL-D7

81346-72-7 [2H6]-Atenolol

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