ethyl 4-hydroxy-1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate

• ChemBase ID: 311717
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1(=C(CCN(C1)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(O)CCN(C1)C
• InChI: InChI=1S/C9H15NO3/c1-3-13-9(12)7-6-10(2)5-4-8(7)11/h11H,3-6H2,1-2H3
• InChIKey: XGCYCBYLTOCAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate
• Synonyms: ethyl 4-hydroxy-1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Database IDs

• CAS Number: 37673-68-0
• MDL Number: MFCD00627739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9092838
• LogD (pH = 7.4): -0.26955163
• Log P: 0.10606225
• Molar Refractivity: 50.6123 cm^3
• Polarizability: 19.270344 Å^3
• Polar Surface Area: 49.77 Å^2