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Atenolol structure
Atenolol structure

Atenolol

Iupac Name:2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CAS No.:29122-68-7
Molecular Weight:266.33608
Introduction:

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

1. Names and Identifiers
1.1 Name
Atenolol
1.2 Synonyms

(RS)-4-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]BENZENEACETAMIDE (RS)-ATENOLOL 1-p-carbamoylmethylphenoxy-3-isopropylamino-2-propanol 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)-acetamid 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide noten tenlol TENORMIN

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
3.1 Density
1.125
3.2 Melting Point
152 C
3.4 Refractive Index
1.5110 (estimate)
3.5 Flash Point
261.1°C
3.6 Appearance
White to off-white crystalline powder
3.7 Chemical Properties
White or almost white powder.
3.8 Color/Form
white to off-white
3.9 pKa
9.6(at 25℃)
3.10 Solubility
H2O: 0.3?mg/mL
3.11 Spectral Properties
UV max (methanol): 225, 275, 283
3.12 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.
3.13 Water Solubility
Insoluble
3. Use and Manufacturing
4.1 Definition
ChEBI: An ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent.
4.2 Storage
Ambient temperatures.
4.3 Usage

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

4. Safety and Handling
5.1 Hazard Codes
Xn
5.2 Risk Statements
R22
5.3 Safety Statements
22-24/25-36-26
5.4 HazardClass
IRRITANT
5.5 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.
5.6 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). [
5.7 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
5.8 Octanol/Water Partition Coefficient
log Kow= 0.16
5.9 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

5.10 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.

5.11 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.

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

9. Computational chemical data
  • Molecular Weight:266.33608g/mol
  • Molecular Formula:C14H22N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • 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
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