Chemical Properties of N-Methyllaurotetanine (CAS 2169-44-0)

InChI

InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3

InChI Key

ZFLRVRLYWHNAEC-UHFFFAOYSA-N

Formula

C20H23NO4

SMILES

COc1cc2c(cc1O)CC1c3c(cc(OC)c(OC)c3-2)CCN1C

Molecular Weight¹

341.40

CAS

2169-44-0

Other Names

• 6a-«alpha»-Aporphin-9-ol, 1,2,10-trimethoxy-
• 4H-Dibenzo(de,g)quinolin-9-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S)-
• Lauroscholtzine
• (+)-N-Methyllaurotetanine
• Rogersine
• 1,2,10-Trimethoxy-6a-«alpha»-aporphin-9-ol

• 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	0.9290		Relay (1.0) Calculated Property
ΔfG°	-52.58	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-352.71	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	132.96	kJ/mol	Relay (1.0) Calculated Property
IE	7.34	eV	Relay (1.0) Calculated Property
log10WS	-2.57		Relay (1.0) Calculated Property
logPoct/wat	3.170		Crippen Calculated Property
McVol	256.880	ml/mol	McGowan Calculated Property
Pc	1718.40	kPa	Relay (1.0-beta) Calculated Property
Inp	[2955.50; 2955.50]
Inp	2955.50		NIST
Inp	2955.50		NIST
Tboil	707.37	K	Relay (1.0) Calculated Property
Tc	1022.55	K	Relay (1.0) Calculated Property
Tfus	465.13	K	Relay (1.0) Calculated Property
Vc	0.957	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-Methyllaurotetanine.

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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