Chemical Properties of Harmine (CAS 442-51-3)

InChI

InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

InChI Key

BXNJHAXVSOCGBA-UHFFFAOYSA-N

Formula

C13H12N2O

SMILES

COc1ccc2c(c1)[nH]c1c(C)nccc12

Molecular Weight¹

212.25

CAS

442-51-3

Other Names

• 1-Methyl-7-methoxy-«beta»-carboline
• 1-Methyl-7-methoxy-«beta»-carboline
• 6-Methoxyharman
• 7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole
• 7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole
• 9H-Pyrido[3,4-b]indole, 7-methoxy-1-methyl-
• Banisterin
• Banisterine
• Harmin
• Leucoharmine
• Telepathin
• Telepathine
• Yagein
• Yageine
• Yajeine

• 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_fusH : Enthalpy of fusion at a given temperature (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

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Harmine.

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
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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