ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride

• ChemBase ID: 160795
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: C1CC=C(CN1C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1=CCCN(C1)C.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c1-3-12-9(11)8-5-4-6-10(2)7-8;/h5H,3-4,6-7H2,1-2H3;1H
• InChIKey: DMHNLWWLYHVIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate hydrochloride
• Synonyms: 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic Acid Ethyl Ester Hydrochloride; 1,2,5,6-Tetrahydro-1-methylnicotinic Acid Ethyl Ester Hydrochloride; Arecaidine Ethyl Ester Hydrochloride

Database IDs

• CAS Number: 17210-50-3
• PubChem SID: 162254930
• PubChem CID: 56972806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5294728
• LogD (pH = 7.4): 0.24098718
• Log P: 1.0056106
• Molar Refractivity: 48.6096 cm^3
• Polarizability: 18.6282 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A767010

A Arecaidine derivative as muscarinic acetylcholine receptor binding.

REFERENCES

• Moos, W.H., et al.: J. Pharma. Sci., 81, 1015 (1992)