tert-butyl 4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate

• ChemBase ID: 65386
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C1=CN(CCC1=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=O)C=C1)OC(C)(C)C
• InChI: InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4,6H,5,7H2,1-3H3
• InChIKey: HUBLTIMZFCYNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate
• Synonyms: 4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 325486-45-1
• MDL Number: MFCD08437478
• PubChem SID: 162031125
• PubChem CID: 22495568

CALCULATED PROPERTIES

• Acid pKa: 19.005703
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2890947
• LogD (pH = 7.4): 1.2890947
• Log P: 1.2890947
• Molar Refractivity: 52.3877 cm^3
• Polarizability: 20.185072 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%