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

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-12270.00	kJ/mol	NIST
ΔfH°solid	-496.20	kJ/mol	NIST
log10WS	-2.09		Aq. Solubility Prediction
logPoct/wat	2.110		Crippen Calculated Property
McVol	280.850	ml/mol	McGowan Calculated Property
Inp	[3310.00; 3310.00]
Inp	3310.00		NIST
Inp	3310.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Brucine.

Sources

• 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.
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