Chemical Properties of 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)- (CAS 20971-53-3)

InChI

InChI=1S/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2

InChI Key

FOCBRQQHNOKOJQ-UHFFFAOYSA-N

Formula

C17H14ClFN2O2

SMILES

O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO

Molecular Weight¹

332.76

CAS

20971-53-3

Other Names

• Ro 7-2750
• 7-Chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
• 2-Hydroxyethylflurazepam
• Flurazepam, hydroxyethyl
• Flurazepam, (N-hydroxyethyl)-
• N-1-(Hydroxyethyl)flurazepam
• Flurazepam M (N-hydroxyethyl)

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-3.52		Relay (1.0) Calculated Property
logPoct/wat	2.655		Crippen Calculated Property
McVol	229.120	ml/mol	McGowan Calculated Property
Inp	[2688.00; 2766.70]
Inp	2715.00		NIST
Inp	2730.00		NIST
Inp	2715.00		NIST
Inp	2730.00		NIST
Inp	2766.70		NIST
Inp	2688.00		NIST
Tfus	416.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-.

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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