Chemical Properties of Lupanine (CAS 550-90-3)

InChI

InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12+,13-,14+/m1/s1

InChI Key

JYIJIIVLEOETIQ-RQJABVFESA-N

Formula

C15H24N2O

SMILES

O=C1CCCC2C3CC(CN12)C1CCCCN1C3

Molecular Weight¹

248.36

CAS

550-90-3

Other Names

• 7,14-Methano-4H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one, dodecahydro-, [7S-(7«alpha»,7a«beta»,14«alpha»,14a«alpha»)]-
• (+)-Lupanine
• 2-Oxosparteine
• Lupanin
• d-Lupanine

• 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	0.5079		Relay (1.0) Calculated Property
ΔfG°	154.82	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-270.38	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	95.60	kJ/mol	Relay (1.0) Calculated Property
IE	7.47	eV	Relay (1.0) Calculated Property
log10WS	-1.63		Relay (1.0) Calculated Property
logPoct/wat	1.872		Crippen Calculated Property
McVol	200.300	ml/mol	McGowan Calculated Property
Pc	1747.47	kPa	Relay (1.0-beta) Calculated Property
Inp	[2159.00; 2193.00]
Inp	2159.00		NIST
Inp	2165.00		NIST
Inp	2165.00		NIST
Inp	2178.00		NIST
Inp	Outlier 2185.00		NIST
Inp	Outlier 2193.00		NIST
Inp	2170.00		NIST
Inp	2160.00		NIST
Inp	2165.00		NIST
Inp	2165.00		NIST
Inp	2160.00		NIST
Inp	2165.00		NIST
Inp	2160.00		NIST
Inp	2165.00		NIST
Inp	2170.00		NIST
Inp	2165.00		NIST
Inp	2165.00		NIST
Inp	2165.00		NIST
Inp	2165.00		NIST
Inp	2160.00		NIST
Inp	2165.00		NIST
Inp	2160.00		NIST
Inp	2165.00		NIST
Inp	2170.00		NIST
Inp	2160.00		NIST
Inp	2159.00		NIST
Tboil	645.63	K	Relay (1.0) Calculated Property
Tc	924.67	K	Relay (1.0) Calculated Property
Tfus	450.99	K	Relay (1.0) Calculated Property
Vc	0.743	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Lupanine.

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

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.