Chemical Properties of 3H-Pyrido(3,4-b)indole, 4,9-dihydro-6-methoxy-1-methyl- (CAS 3589-73-9)

InChI

InChI=1S/C13H14N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7,15H,5-6H2,1-2H3

InChI Key

HMBHRMFLDKKSCT-UHFFFAOYSA-N

Formula

C13H14N2O

SMILES

COc1ccc2[nH]c3c(c2c1)CCN=C3C

Molecular Weight¹

214.26

CAS

3589-73-9

Other Names

• 6-Methoxy-1-methyl-4,9-dihydro-3H-pyrido(3,4-b)indole
• 6-Methoxyharmalan
• 6-Methoxy-1-methyl-3,4-dihydro-«beta»-carboline
• 6-Methoxyharmalane
• 3H-Pyrido(3,4-b)indole, 4,9-dihydro-6-methoxy-1-methyl-, monohydrochloride
• 6-Methoxy-1-methyl-4,9-dihydro-3H-pyrido(3,4-b)indole monohydrochloride

• 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	0.6092		Relay (1.0) Calculated Property
ΔfG°	192.88	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	47.75	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	95.61	kJ/mol	Relay (1.0) Calculated Property
IE	7.25	eV	Relay (1.0) Calculated Property
log10WS	-3.07		Relay (1.0) Calculated Property
logPoct/wat	2.060		Crippen Calculated Property
McVol	165.780	ml/mol	McGowan Calculated Property
Pc	2829.83	kPa	Relay (1.0-beta) Calculated Property
Inp	[2242.70; 2242.70]
Inp	2242.70		NIST
Inp	2242.70		NIST
Tboil	644.14	K	Relay (1.0) Calculated Property
Tc	930.84	K	Relay (1.0) Calculated Property
Tfus	459.26	K	Relay (1.0) Calculated Property
Vc	0.616	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3H-Pyrido(3,4-b)indole, 4,9-dihydro-6-methoxy-1-methyl-.

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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