Chemical Properties of Atenolol (CAS 29122-68-7)

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)

InChI Key

METKIMKYRPQLGS-UHFFFAOYSA-N

Formula

C14H22N2O3

SMILES

CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

Molecular Weight¹

266.34

CAS

29122-68-7

Other Names

• (+) 4-[2'-Hydroxy-3'-(isopropylamino)propoxy]-phenylacetamide (atenolol)
• 1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol
• 2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
• 2-(4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl)acetamide
• 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
• 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide
• 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide
• Acetamide, 2-(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)-
• Alinor
• Altol
• Anselol
• Antipressan
• Apo-Atenolol
• Atcardil
• Atecard
• Atehexal
• Atenblock
• Atendol
• Atenet
• Ateni
• Atenil
• Atenol
• Atereal
• Aterol
• Benzeneacetamide, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
• Betablok
• Betacard
• Blokium
• Corotenol
• Cuxanorm
• Duraatenolol
• Evitocor
• Farnormin
• Felo-Bits
• Hipres
• Hypoten
• ICI 66082
• Ibinolo
• Internolol
• Lo-ten
• Lotenal
• Myocord
• Normalol
• Normiten
• Noten
• Oraday
• Premorine
• Prenolol
• Prenormine
• Seles beta
• Selobloc
• Serten
• Stermin
• Tenidon
• Teno-basan
• Tenoblock
• Tenolol
• Tenoprin
• Tenormin
• Tenormine
• Tensimin
• Tredol
• Uniloc
• Vascoten
• Vericordin
• Wesipin
• Xaten

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.60	kJ/mol	Study of Glass Transition Phenomena in the Supercooled Liquid Phase of Methocarbamol, Acetaminophen and Mephensin
ΔsubH°	140.00 ± 3.70	kJ/mol	NIST
log10WS	0.04		Aq. Solubility Prediction
logPoct/wat	0.452		Crippen Calculated Property
McVol	217.630	ml/mol	McGowan Calculated Property
Tfus	[419.65; 427.65]	K
Tfus	424.50	K	Solubility and pKa of select pharmaceuticals in water, ethanol, and 1-octanol
Tfus	427.65	K	Partition coefficient n-octanol/water of propranolol and atenolol at different temperatures: Experimental and theoretical studies
Tfus	419.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	419.75	K	Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[35.66; 38.70]	kJ/mol	[423.40; 426.10]
ΔfusH	35.66	kJ/mol	423.40	NIST
ΔfusH	38.70	kJ/mol	426.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[312.53; 720.16]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.06230e+01
Coefficient B			1.28814e+00
Coefficient C			-7.01060e-04
Coefficient D			1.22460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	312.53	J/mol×K	273.00	Calculated Property
Cp,gas	384.02	J/mol×K	353.78	Calculated Property
Cp,gas	448.05	J/mol×K	434.56	Calculated Property
Cp,gas	505.02	J/mol×K	515.33	Calculated Property
Cp,gas	555.32	J/mol×K	596.11	Calculated Property
Cp,gas	599.32	J/mol×K	676.89	Calculated Property
Cp,gas	637.42	J/mol×K	757.67	Calculated Property
Cp,gas	670.00	J/mol×K	838.44	Calculated Property
Cp,gas	697.45	J/mol×K	919.22	Calculated Property
Cp,gas	720.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Atenolol.

Mixtures

• 1-Octanol + Water + Atenolol
• Water + Atenolol
• Ethanol + Atenolol
• 1-Octanol + Atenolol

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Solubility and pKa of select pharmaceuticals in water, ethanol, and 1-octanol
• Partition coefficient n-octanol/water of propranolol and atenolol at different temperatures: Experimental and theoretical studies
• Study of Glass Transition Phenomena in the Supercooled Liquid Phase of Methocarbamol, Acetaminophen and Mephensin
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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