tert-butyl 2-amino-3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 801895
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: c1(c(nc2CCN(Cc2c1)C(=O)OC(C)(C)C)N)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(n2)N)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C13H18N4O4/c1-13(2,3)21-12(18)16-5-4-9-8(7-16)6-10(17(19)20)11(14)15-9/h6H,4-5,7H2,1-3H3,(H2,14,15)
• InChIKey: QOYWBXDWYZHZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-amino-3-nitro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• Synonyms: TERT-BUTYL 2-AMINO-3-NITRO-7,8-DIHYDRO-1,6-NAPHTHYRIDINE-6(5H)-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 15.939257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0223184
• LogD (pH = 7.4): 2.0223427
• Log P: 2.022343
• Molar Refractivity: 76.2104 cm^3
• Polarizability: 28.446436 Å^3
• Polar Surface Area: 111.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%