Chemical Properties of Nadolol (CAS 42200-33-9)

InChI

InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3

InChI Key

VWPOSFSPZNDTMJ-UHFFFAOYSA-N

Formula

C17H27NO4

SMILES

CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2

Molecular Weight¹

309.40

CAS

42200-33-9

Other Names

• 1-(tert-Butylamino)-3-((5,6,7,8-tetrahydro-cis-6,7-dihydroxy-1-naphthyl)oxy)-2-propanol
• 2,3-Naphthalenediol, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydro-
• 2,3-Naphthalenediol, 5-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydro-, cis-
• 2,3-cis-1,2,3,4-Tetrahydro-5-((2-hydroxy-3-tert-butylamino)propoxy)-2,3-naphthalenediol
• 5-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-1,2,3,4-tetrahydro-2,3-naphthalenediol
• 5-(3-(tert-butylamino)-2-hydroxypropoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol
• 5-[3-(tert-Butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-2,3-naphthalenediol, cis-
• Anabet
• Corgard
• SQ 11725
• Solgol

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9797		Relay (1.0) Calculated Property
ΔfG°	-199.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-699.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.77	kJ/mol	Joback Calculated Property
ΔvapH°	138.43	kJ/mol	Relay (1.0) Calculated Property
IE	7.81	eV	Relay (1.0) Calculated Property
log10WS	-1.01		Aq. Solubility Prediction
logPoct/wat	0.635		Crippen Calculated Property
McVol	249.230	ml/mol	McGowan Calculated Property
Pc	2208.29	kPa	Joback Calculated Property
Inp	2633.00		NIST
Tboil	687.15	K	Relay (1.0) Calculated Property
Tc	918.30	K	Relay (1.0) Calculated Property
Tfus	[400.65; 403.40]	K
Tfus	400.65	K	Aq. Solubility Prediction
Tfus	403.40	K	Solubility and pKa of select pharmaceuticals in water, ethanol, and 1-octanol
Vc	0.925	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[865.39; 928.48]	J/mol×K	[976.80; 1195.88]
Cp,gas	865.39	J/mol×K	976.80	Joback Calculated Property
Cp,gas	877.76	J/mol×K	1013.31	Joback Calculated Property
Cp,gas	889.28	J/mol×K	1049.83	Joback Calculated Property
Cp,gas	900.04	J/mol×K	1086.34	Joback Calculated Property
Cp,gas	910.10	J/mol×K	1122.85	Joback Calculated Property
Cp,gas	919.56	J/mol×K	1159.37	Joback Calculated Property
Cp,gas	928.48	J/mol×K	1195.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Nadolol.

Mixtures

• Nadolol + Water
• Nadolol + Ethanol
• Nadolol + 1-Octanol

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Solubility and pKa of select pharmaceuticals in water, ethanol, and 1-octanol
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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