ethyl 5-acetyl-1,2,3,4-tetrahydropyridine-1-carboxylate

• ChemBase ID: 265540
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: N1(C=C(C(=O)C)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCCC(=C1)C(=O)C
• InChI: InChI=1S/C10H15NO3/c1-3-14-10(13)11-6-4-5-9(7-11)8(2)12/h7H,3-6H2,1-2H3
• InChIKey: WOFYHISLXQXNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705783
• PubChem SID: 164321450
• PubChem CID: 47002442

CALCULATED PROPERTIES

• Acid pKa: 19.447819
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0201875
• LogD (pH = 7.4): 1.0201875
• Log P: 1.0201875
• Molar Refractivity: 52.4169 cm^3
• Polarizability: 20.185072 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%