Chemical Properties of Brotizolam, M (hydroxy-), acetylated

InChI

InChI=1S/C17H12BrClN4O2S/c1-8-21-22-15-16(25-9(2)24)20-14(10-5-3-4-6-12(10)19)11-7-13(18)26-17(11)23(8)15/h3-7,16H,1-2H3

InChI Key

IRHPIDZMALJHFL-UHFFFAOYSA-N

Formula

C17H12BrClN4O2S

SMILES

CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)sc2-n2c(C)nnc21

Molecular Weight¹

451.73

• 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	0.7468		Relay (1.0) Calculated Property
ΔfG°	188.80	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	58.60	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	137.16	kJ/mol	Relay (1.0) Calculated Property
IE	7.89	eV	Relay (1.0) Calculated Property
log10WS	-4.88		Relay (1.0) Calculated Property
logPoct/wat	4.466		Crippen Calculated Property
McVol	266.000	ml/mol	McGowan Calculated Property
Pc	2223.50	kPa	Relay (1.0-beta) Calculated Property
Inp	[3140.00; 3140.00]
Inp	3140.00		NIST
Inp	3140.00		NIST
Tboil	697.83	K	Relay (1.0) Calculated Property
Tc	1094.95	K	Relay (1.0) Calculated Property
Tfus	473.54	K	Relay (1.0) Calculated Property
Vc	0.952	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Brotizolam, M (hydroxy-), acetylated.

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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