Chemical Properties of Brucine (CAS 357-57-3)

InChI

InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3

InChI Key

RRKTZKIUPZVBMF-UHFFFAOYSA-N

Formula

C23H26N2O4

SMILES

COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43

Molecular Weight¹

394.46

CAS

357-57-3

Other Names

• (-)-Brucine
• 10,11-Dimethoxystrychnine
• 10,11-Dimethystrychnine
• 2,3-Dimethoxy-strychnine
• 2,3-Dimethoxystrychnidine-10-one
• Brucin
• Brucina
• Brucine alkaloid
• Dimethoxy strychnine
• NSC123398
• Rcra waste number P018
• Strychnidin-10-one, 2,3-dimethoxy-
• Strychnine, 2,3-dimethoxy-
• UN 1570

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase 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	0.7561		Relay (1.0) Calculated Property
ΔcH°solid	-12270.00	kJ/mol	NIST
ΔfG°	76.60	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-285.46	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-496.20	kJ/mol	NIST
ΔvapH°	144.60	kJ/mol	Relay (1.0) Calculated Property
IE	7.41	eV	Relay (1.0) Calculated Property
log10WS	-2.09		Aq. Solubility Prediction
logPoct/wat	2.110		Crippen Calculated Property
McVol	280.850	ml/mol	McGowan Calculated Property
Pc	617.47	kPa	Relay (1.0-beta) Calculated Property
Inp	[3310.00; 3310.00]
Inp	3310.00		NIST
Inp	3310.00		NIST
Tboil	728.39	K	Relay (1.0) Calculated Property
Tc	1096.22	K	Relay (1.0) Calculated Property
Tfus	475.75	K	Relay (1.0) Calculated Property
Vc	1.100	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Brucine.

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.