Chemical Properties of Etamiphyllin (CAS 314-35-2)

InChI

InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3

InChI Key

AWKLBIOQCIORSB-UHFFFAOYSA-N

Formula

SMILES

CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C

Molecular Weight¹

279.34

CAS

314-35-2

Other Names

1H-Purine-2,6-dione, 7-[2-(diethylamino)ethyl]-3,7-dihydro-1,3-dimethyl-
Camphophyline
Corafil
Diaethylaminoaethyl-theophyllin
Diethylaminoethyltheophylline
Etaminophylline
Etamiphylline
Milliphylline
Millophyline
Parephyllin
Queryl
R-3588
Solufilina
Soluphyline
Theophylline, 7-(2-(diethylamino)ethyl)-
1,3-Dimethyl-7-(2-(diethylamino)ethyl)xanthine
7-(2-(Diethylamino)ethyl)-1,3-dimethylxanthine
7-(2-(Diethylamino)ethyl)theophylline
Millophylline
Dietamiphylline
7-[2-(Diethylamino)ethyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
7-(Diethylaminoethyl)theophylline
NSC 38348

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).
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	0.8016		Relay (1.0) Calculated Property
Δ_fG°	263.80	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-231.47	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	98.37	kJ/mol	Relay (1.0) Calculated Property
IE	7.95	eV	Relay (1.0) Calculated Property
log₁₀WS	-0.58		Relay (1.0) Calculated Property
logP_oct/wat	-0.225		Crippen Calculated Property
McVol	216.750	ml/mol	McGowan Calculated Property
P_c	1938.28	kPa	Relay (1.0-beta) Calculated Property
T_boil	649.94	K	Relay (1.0) Calculated Property
T_c	918.37	K	Relay (1.0) Calculated Property
T_fus	398.42	K	Relay (1.0) Calculated Property
V_c	0.831	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-.

Etofylline.

Theophylline, n-propyl derivative.

7-Butyltheophylline.

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[2-[(1-methyl-2-phenylethyl)amino]ethyl]-.

Acefylline Piperazine.

Proxyphylline.

Xanthine, 7-(5'-oxohexyl)-3-methyl-1-propyl.

Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl, TFA.

Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl.

Isbufylline.

Pentoxifylline.

erythro-1-(4',5'-dihydroxyhexyl)-3,7-dimethylxanthine, O-TFA.

threo-1-(4',5'-dihydroxyhexyl)-3,7-dimethylxanthine, O-TFA.

1-(5'-hydroxyhexyl)-3,7-dimethylxanthine, O-TFA.

Find more compounds similar to Etamiphyllin.

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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