Chemical Properties of Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19«alpha»)- (CAS 509-80-8)

InChI

InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)

InChI Key

JMIAZDVHNCCPDM-UHFFFAOYSA-N

Formula

C21H24N2O4

SMILES

COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12

Molecular Weight¹

368.43

CAS

509-80-8

Other Names

• Mitraphylline
• Ajmalicine oxindole B
• Mitraphyllin
• Rubaradinine
• Rubradinin
• methyl 19«alpha»-methyl-2-oxoformosanan-16-carboxylate
• (1'S,3R,4a'S,5a'S,10a'R)-Methyl 1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate

• 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	0.6567		Relay (1.0) Calculated Property
ΔfG°	-13.00	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-463.32	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	131.84	kJ/mol	Relay (1.0) Calculated Property
IE	7.59	eV	Relay (1.0) Calculated Property
log10WS	-2.95		Relay (1.0) Calculated Property
logPoct/wat	2.062		Crippen Calculated Property
McVol	270.090	ml/mol	McGowan Calculated Property
Pc	1238.85	kPa	Relay (1.0-beta) Calculated Property
Inp	[3115.30; 3115.30]
Inp	3115.30		NIST
Inp	3115.30		NIST
Tboil	695.84	K	Relay (1.0) Calculated Property
Tc	1049.24	K	Relay (1.0) Calculated Property
Tfus	454.60	K	Relay (1.0) Calculated Property
Vc	0.977	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19«alpha»)-.

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

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