Chemical Properties of 5-Methoxytryptamine, iso-BOC

InChI

InChI=1S/C21H30N2O5/c1-14(2)12-27-20(24)22-9-8-16-11-23(21(25)28-13-15(3)4)19-7-6-17(26-5)10-18(16)19/h6-7,10-11,14-15H,8-9,12-13H2,1-5H3,(H,22,24)

InChI Key

WUIMKJZEOJEOAW-UHFFFAOYSA-N

Formula

C21H30N2O5

SMILES

COc1ccc2c(c1)c(CCNC(=O)OCC(C)C)cn2C(=O)OCC(C)C

Molecular Weight¹

390.47

• 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	1.0803		Relay (1.0) Calculated Property
ΔfG°	-190.29	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-911.09	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	120.52	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-5.11		Relay (1.0) Calculated Property
logPoct/wat	4.215		Crippen Calculated Property
McVol	308.540	ml/mol	McGowan Calculated Property
Pc	966.64	kPa	Relay (1.0-beta) Calculated Property
Inp	[2616.00; 2616.00]
Inp	2616.00		NIST
Inp	2616.00		NIST
Tboil	715.01	K	Relay (1.0) Calculated Property
Tc	961.30	K	Relay (1.0) Calculated Property
Tfus	358.49	K	Relay (1.0) Calculated Property
Vc	1.144	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 5-Methoxytryptamine, iso-BOC.

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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