Chemical Properties of Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt

InChI

InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

InChI Key

WWNNZCOKKKDOPX-UHFFFAOYSA-N

Formula

C7H7NO2

SMILES

C[n+]1cccc(C(=O)[O-])c1

Molecular Weight¹

137.14

Other Names

• Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt
• Betaine nicotinate
• Caffearine
• Coffearin
• Coffearine
• Gynesine
• Trigenolline
• Betain nicotinate
• 3-Carboxy-1-methylpyridinium hydroxide inner salt
• N-Methylnicotinate
• N-Methylnicotinic acid
• N'-Methylnicotinic acid
• Nicotinic acid N-methylbetaine
• Trigonellin
• 1-methylpyridinio-3-carboxylate

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt.

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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