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

• ChemBase ID: 802249
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: c1(cc2c(c(c1)OC)C(=O)CCN2C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)N(CCC2=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO5/c1-16(2,3)22-15(19)17-7-6-12(18)14-11(17)8-10(20-4)9-13(14)21-5/h8-9H,6-7H2,1-5H3
• InChIKey: MOVFTHUXRIMEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5,7-dimethoxy-4-oxo-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 5,7-dimethoxy-4-oxo-2,3-dihydroquinoline-1-carboxylate
• Synonyms: TERT-BUTYL 5,7-DIMETHOXY-4-OXO-3,4-DIHYDROQUINOLINE-1(2H)-CARBOXYLATE

Database IDs

• CAS Number: 65510-96-5

CALCULATED PROPERTIES

• Acid pKa: 14.800908
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9289198
• LogD (pH = 7.4): 1.9289198
• Log P: 1.9289198
• Molar Refractivity: 80.9356 cm^3
• Polarizability: 31.355066 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%