Chemical Properties of Bumetanide

InChI

InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

InChI Key

MAEIEVLCKWDQJH-UHFFFAOYSA-N

Formula

C17H20N2O5S

SMILES

CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1

Molecular Weight¹

364.42

• 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).
• 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	1.1266		Relay (1.0) Calculated Property
ΔfG°	-395.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-660.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.25	kJ/mol	Joback Calculated Property
ΔvapH°	138.78	kJ/mol	Relay (1.0) Calculated Property
IE	7.55	eV	Relay (1.0) Calculated Property
log10WS	[-4.12; -3.56]
log10WS	-4.12		Aq. Solubility Prediction
log10WS	-3.56		Rytting (2005)
logPoct/wat	3.036		Crippen Calculated Property
McVol	264.230	ml/mol	McGowan Calculated Property
Pc	2859.68	kPa	Joback Calculated Property
Tboil	707.95	K	Relay (1.0) Calculated Property
Tc	1052.10	K	Relay (1.0) Calculated Property
Tfus	503.65	K	Aq. Solubility Prediction
Vc	0.911	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[817.45; 847.74]	J/mol×K	[995.61; 1224.23]
Cp,gas	817.45	J/mol×K	995.61	Joback Calculated Property
Cp,gas	825.81	J/mol×K	1033.71	Joback Calculated Property
Cp,gas	832.81	J/mol×K	1071.82	Joback Calculated Property
Cp,gas	838.48	J/mol×K	1109.92	Joback Calculated Property
Cp,gas	842.84	J/mol×K	1148.02	Joback Calculated Property
Cp,gas	845.92	J/mol×K	1186.13	Joback Calculated Property
Cp,gas	847.74	J/mol×K	1224.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bumetanide.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method

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