tert-butyl 3-methanesulfonyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 278319
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: c1(S(=O)(=O)C)c(=O)[nH]c2c(c1)CN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)[nH]2)S(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O5S/c1-14(2,3)21-13(18)16-6-5-10-9(8-16)7-11(12(17)15-10)22(4,19)20/h7H,5-6,8H2,1-4H3,(H,15,17)
• InChIKey: WSSCWGQHRJSJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methanesulfonyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 3-methanesulfonyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• Synonyms: tert-butyl 3-methanesulfonyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate

Database IDs

• MDL Number: MFCD19982535
• PubChem SID: 164334229
• PubChem CID: 53621895

CALCULATED PROPERTIES

• Acid pKa: 10.3163185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7809131
• LogD (pH = 7.4): -0.7813735
• Log P: -0.7809073
• Molar Refractivity: 83.4862 cm^3
• Polarizability: 31.973389 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.088

Product Information

• Purity: 95%