tert-butyl 5-oxo-1,2,3,4,5,6-hexahydro-2,6-naphthyridine-2-carboxylate

• ChemBase ID: 178396
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: [nH]1ccc2c(c1=O)CCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc[nH]c2=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-7-5-10-9(8-15)4-6-14-11(10)16/h4,6H,5,7-8H2,1-3H3,(H,14,16)
• InChIKey: GDIUITYQLKFYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-oxo-1,2,3,4,5,6-hexahydro-2,6-naphthyridine-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
• Synonyms: tert-Butyl 3,4,5,6-Tetrahydro-5-oxo-2,6-naphthyridine-2(1H)-carboxylate; 3,4,5,6-Tetrahydro-5-oxo-2,6-naphthyridine-2(1H)-carboxylic Acid 1,1-Dimethylethyl Ester; 3,4,5,6-Tetrahydro-5-oxo-2,6-naphthyridine-2(1H)-carboxylic Acid tert-Butyl Ester

Database IDs

• CAS Number: 1211594-91-0
• PubChem SID: 164234306
• PubChem CID: 45480473

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.51031524
• Log P: 0.51036125
• Molar Refractivity: 68.1547 cm^3
• Polarizability: 25.872047 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.322305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5103607

DETAILS

Toronto Research Chemicals - T294165

3,4,5,6-Tetrahydro-5-oxo-2,6-naphthyridine-2(1H)-carboxylic Acid tert-Butyl Ester is a protected ester of a Naphthyridinecarboxylic Acid derivative.