tert-butyl 5,7-dichloro-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800809
• Molecular Formular: C14H15Cl2NO3
• Molecular Mass: 316.1798
• Monoisotopic Mass: 315.04289871
• SMILES: c1(cc2c(c(c1)Cl)C(=O)CCN2C(=O)OC(C)(C)C)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)N(CCC2=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H15Cl2NO3/c1-14(2,3)20-13(19)17-5-4-11(18)12-9(16)6-8(15)7-10(12)17/h6-7H,4-5H2,1-3H3
• InChIKey: VGOUCKOPJUEZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5,7-dichloro-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 5,7-dichloro-4-oxo-2,3-dihydroquinoline-1-carboxylate
• Synonyms: tert-butyl 5,7-dichloro-4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

• Acid pKa: 14.55169
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4523516
• LogD (pH = 7.4): 3.4523516
• Log P: 3.4523516
• Molar Refractivity: 77.6188 cm^3
• Polarizability: 30.13261 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%