Chemical Properties of Dibenzepin (CAS 4498-32-2)

InChI

InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3

InChI Key

QPGGEKPRGVJKQB-UHFFFAOYSA-N

Formula

SMILES

CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21

Molecular Weight¹

295.38

CAS

4498-32-2

Other Names

11H-Dibenzo[b,e][1,4]diazepin-11-one, 10-[2-(dimethylamino)ethyl]-5,10-dihydro-5-methyl-
Dibenzepine
HF 1927
11H-Dibenzo(b,e)(1,4)diazepin-11-one, 5,10-dihydro-10-(2-(dimethylamino)ethyl)-5-methyl-
5H-Dibenzo(b,e)(1,4)diazepin-11(10H)-one, 10-(2-(dimethylamino)ethyl)-5-methyl-
5,10-Dihydro-10-(2-(dimethylamino)ethyl)-5-methyl-11H-dibenzo(b,e)(1,4)diazepin-11-one
10-(2-(Dimethylamino)ethyl)-5-methyl-5H-dibenzo(b,e)(1,4)diazepin-11(10H)-one
10-[2-(Dimethylamino)ethyl]-5,10-dihydro-5-methyl-11-H-dibenzo[b,e][1,4]diazepin-11-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.

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Physical Properties

Property	Value	Unit	Source
ω	0.7437		Relay (1.0) Calculated Property
Δ_fG°	323.05	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	84.18	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	105.55	kJ/mol	Relay (1.0) Calculated Property
IE	7.29	eV	Relay (1.0) Calculated Property
log₁₀WS	-3.18		Relay (1.0) Calculated Property
logP_oct/wat	2.976		Crippen Calculated Property
McVol	237.610	ml/mol	McGowan Calculated Property
P_c	1864.49	kPa	Relay (1.0-beta) Calculated Property
I_np	2420.00		NIST
T_boil	699.83	K	Relay (1.0) Calculated Property
T_c	994.76	K	Relay (1.0) Calculated Property
T_fus	418.76	K	Relay (1.0) Calculated Property
V_c	0.874	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Dibenzepin M(Nor), acetylated.

Dibenzepin M(Ter-nor), acetylated.

Dibenzepin M(bis-Nor), acetylated.

RTI 19.

Acetyldihydrocodeine.

Dihydromorphine.

Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, (5«alpha»,6«alpha»)-.

Dihydromorphinone acetate.

Methyldihydromorphine.

Hydrocodone.

Hydromorphone.

1-Methyl-6«alpha»,7«alpha»-dihydroxyestrone, TMS.

Desomorphine.

AJMALINE, M(NOR-), AC.

Codeine.

Find more compounds similar to Dibenzepin.

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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