tert-butyl 7-bromo-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800828
• Molecular Formular: C14H16BrNO3
• Molecular Mass: 326.18574
• Monoisotopic Mass: 325.03135538
• SMILES: c1(cc2c(cc1)C(=O)CCN2C(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(N1CCC(=O)c2c1cc(Br)cc2)OC(C)(C)C
• InChI: InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-6-12(17)10-5-4-9(15)8-11(10)16/h4-5,8H,6-7H2,1-3H3
• InChIKey: KWUVVIPLFNGFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-bromo-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate
• Synonyms: tert-butyl 7-bromo-4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate

Database IDs

• CAS Number: 1187927-67-8

CALCULATED PROPERTIES

• Acid pKa: 15.023917
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.013015
• LogD (pH = 7.4): 3.013015
• Log P: 3.013015
• Molar Refractivity: 75.632 cm^3
• Polarizability: 29.125427 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%