Chemical Properties of 4-hydroxy-midazolam (CAS 59468-85-8)

InChI

InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3

InChI Key

ZYISITHKPKHPKG-UHFFFAOYSA-N

Formula

C18H13ClFN3O

SMILES

Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O

Molecular Weight¹

341.77

CAS

59468-85-8

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.7936		Relay (1.0) Calculated Property
ΔfG°	158.83	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-67.11	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	134.50	kJ/mol	Relay (1.0) Calculated Property
IE	7.85	eV	Relay (1.0) Calculated Property
log10WS	-3.80		Relay (1.0) Calculated Property
logPoct/wat	3.815		Crippen Calculated Property
McVol	232.160	ml/mol	McGowan Calculated Property
Pc	2382.37	kPa	Relay (1.0-beta) Calculated Property
Inp	[2580.00; 2580.00]
Inp	2580.00		NIST
Inp	2580.00		NIST
Tboil	689.34	K	Relay (1.0) Calculated Property
Tc	1093.33	K	Relay (1.0) Calculated Property
Tfus	502.31	K	Relay (1.0) Calculated Property
Vc	0.852	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4-hydroxy-midazolam.

Sources

• Cheméo Relay (1.0)
• 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
• Crippen Method
• McGowan Method
• NIST Webbook

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