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

• ChemBase ID: 802247
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1(cc2c(cc1)C(=O)CCN2C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)N(CCC2=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-7-13(17)11-6-5-10(19-4)9-12(11)16/h5-6,9H,7-8H2,1-4H3
• InChIKey: MSTZRUVWTJKSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-methoxy-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-methoxy-4-oxo-2,3-dihydroquinoline-1-carboxylate
• Synonyms: TERT-BUTYL 7-METHOXY-4-OXO-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

Database IDs

• CAS Number: 179897-99-5

CALCULATED PROPERTIES

• Acid pKa: 15.252459
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.086591
• LogD (pH = 7.4): 2.086591
• Log P: 2.086591
• Molar Refractivity: 74.4724 cm^3
• Polarizability: 28.81196 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%