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

• ChemBase ID: 53268
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1CN(CC(=C1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1=CCCN(C1)C
• InChI: InChI=1S/C9H15NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h5H,3-4,6-7H2,1-2H3
• InChIKey: UNARQANIGOBIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate
• Synonyms: Ethyl 1-methyl-1,2,5,6-tetrahydronicotinate

Database IDs

• CAS Number: 28125-84-0
• MDL Number: MFCD00465883
• PubChem SID: 162058031
• PubChem CID: 34167

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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%