Chemical Properties of Caulophylline (CAS 486-86-2)

InChI

InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3

InChI Key

CULUKMPMGVXCEI-UHFFFAOYSA-N

Formula

C12H16N2O

SMILES

CN1CC2CC(C1)c1cccc(=O)n1C2

Molecular Weight¹

204.27

CAS

486-86-2

Other Names

• 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R)-
• Cytisine, 12-methyl-
• Caulophyllin
• N-Methylcytisine
• 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R-cis)-
• 12-Methylcytisine
• (1R)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-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.

Physical Properties

Property	Value	Unit	Source
ω	0.5178		Relay (1.0) Calculated Property
ΔfG°	181.71	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-89.12	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	90.84	kJ/mol	Relay (1.0) Calculated Property
IE	7.96	eV	Relay (1.0) Calculated Property
log10WS	-0.21		Relay (1.0) Calculated Property
logPoct/wat	0.897		Crippen Calculated Property
McVol	160.290	ml/mol	McGowan Calculated Property
Pc	2824.93	kPa	Relay (1.0-beta) Calculated Property
Inp	[1950.00; 1982.00]
Inp	1955.00		NIST
Inp	1954.00		NIST
Inp	Outlier 1982.00		NIST
Inp	1950.00		NIST
Inp	1952.00		NIST
Inp	1955.00		NIST
Inp	1953.00		NIST
Inp	1950.00		NIST
Inp	1955.00		NIST
Inp	1955.00		NIST
Inp	1955.00		NIST
Inp	1959.00		NIST
Inp	1950.00		NIST
Inp	1950.00		NIST
Inp	1950.00		NIST
Inp	1955.00		NIST
Inp	1955.00		NIST
Tboil	614.29	K	Relay (1.0) Calculated Property
Tc	847.94	K	Relay (1.0) Calculated Property
Tfus	371.70	K	Relay (1.0) Calculated Property
Vc	0.592	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Caulophylline.

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.