benzyl 4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate

• ChemBase ID: 71034
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: N1(C(=O)OCc2ccccc2)C=CC(=O)CC1
• Canonical SMILES: O=C(N1CCC(=O)C=C1)OCc1ccccc1
• InChI: InChI=1S/C13H13NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2
• InChIKey: OAKHYPNVCUHASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: benzyl 4-oxo-2,3-dihydropyridine-1-carboxylate
• Synonyms: Benzyl 4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate

Database IDs

• CAS Number: 185847-84-1
• MDL Number: MFCD08437477
• PubChem SID: 162036740
• PubChem CID: 11368235

CALCULATED PROPERTIES

• Acid pKa: 19.005716
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9596081
• LogD (pH = 7.4): 1.9596081
• Log P: 1.9596081
• Molar Refractivity: 63.1947 cm^3
• Polarizability: 24.225424 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%