Chemical Properties of Cytisine (CAS 485-35-8)

InChI

InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2

InChI Key

ANJTVLIZGCUXLD-UHFFFAOYSA-N

Formula

C11H14N2O

SMILES

O=c1cccc2n1CC1CNCC2C1

Molecular Weight¹

190.24

CAS

485-35-8

Other Names

• (-)-Cytisine
• 1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, (1R)-
• 1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 1,2,3,4,5,6-hexahydro-
• 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R)-
• 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R,5S)-
• Baptitoxin
• Baptitoxine
• Citizin
• Cystisine
• Cytisin
• Cytiton
• Cytitone
• Cytizin
• Laburnin
• Sophorin
• Sophorine
• Tabax
• Tabex
• Tsitizin
• Ulexin
• Ulexine

• 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_boilr : Boiling point at reduced pressure (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	0.5213		Relay (1.0) Calculated Property
ΔfG°	163.26	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-89.67	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	97.40	kJ/mol	Relay (1.0) Calculated Property
IE	7.92	eV	Relay (1.0) Calculated Property
log10WS	0.36		Aq. Solubility Prediction
logPoct/wat	0.555		Crippen Calculated Property
McVol	146.200	ml/mol	McGowan Calculated Property
Pc	3210.30	kPa	Relay (1.0-beta) Calculated Property
Inp	[1985.00; 1995.00]
Inp	1990.00		NIST
Inp	1992.00		NIST
Inp	1990.00		NIST
Inp	1990.00		NIST
Inp	1990.00		NIST
Inp	1987.00		NIST
Inp	1985.00		NIST
Inp	1985.00		NIST
Inp	1990.00		NIST
Inp	1995.00		NIST
Inp	1995.00		NIST
Inp	1990.00		NIST
Inp	1990.00		NIST
Inp	1985.00		NIST
Inp	1990.00		NIST
Inp	1995.00		NIST
Tboil	627.09	K	Relay (1.0) Calculated Property
Tc	868.75	K	Relay (1.0) Calculated Property
Tfus	425.65	K	Aq. Solubility Prediction
Vc	0.531	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Cytisine.

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
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.