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. Sol...
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

Similar Compounds

Find more compounds similar to Brucine.

Sources

• Crippen Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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