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

• ChemBase ID: 800810
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1cc2c(cc1)C(=O)CCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=O)c2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-9-8-12(16)10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3
• InChIKey: UIFOUBFGWSHWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-2,3-dihydroquinoline-1-carboxylate
• Synonyms: tert-butyl 4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate

Database IDs

• CAS Number: 179898-00-1

CALCULATED PROPERTIES

• Acid pKa: 15.060581
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2442622
• LogD (pH = 7.4): 2.2442622
• Log P: 2.2442622
• Molar Refractivity: 68.0092 cm^3
• Polarizability: 26.277445 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%