Chemical Properties of Haloxazolam (CAS 59128-97-1)

InChI

InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)

InChI Key

XDKCGKQHVBOOHC-UHFFFAOYSA-N

Formula

C17H14BrFN2O2

SMILES

OC1=Nc2ccc(Br)cc2C2(c3ccccc3F)OCCN2C1

Molecular Weight¹

377.21

CAS

59128-97-1

Other Names

• Oxazolo[3,2-d](1,4)benzodiazepin-6(5H)-one, 2,3,7,11b-tetrahydro-10-bromo-11b-(2-fluorophenyl)-
• 10-Bromo-11b-(2-fluorophenyl)-2,3,7,11b-tetrahydrooxazolo[3,2-d](1,4)benzodiazepin-6(5H)-one
• CS-430
• Somelin
• 10-Bromo-11b-(o-fluorophenyl)-2,3,7,11b-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one

• 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	0.7212		Relay (1.0) Calculated Property
ΔfG°	19.12	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-189.83	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	138.34	kJ/mol	Relay (1.0) Calculated Property
IE	7.56	eV	Relay (1.0) Calculated Property
log10WS	-4.19		Relay (1.0) Calculated Property
logPoct/wat	3.723		Crippen Calculated Property
McVol	227.820	ml/mol	McGowan Calculated Property
Pc	2331.83	kPa	Relay (1.0-beta) Calculated Property
Inp	[2620.00; 2646.00]
Inp	2620.00		NIST
Inp	2646.00		NIST
Inp	2620.00		NIST
Inp	2634.00		NIST
Inp	2634.00		NIST
Inp	2620.00		NIST
Inp	2646.00		NIST
Tboil	690.01	K	Relay (1.0) Calculated Property
Tc	1021.78	K	Relay (1.0) Calculated Property
Tfus	448.33	K	Relay (1.0) Calculated Property
Vc	0.798	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Haloxazolam.

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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