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

• ChemBase ID: 801897
• Molecular Formular: C13H16ClN3O4
• Molecular Mass: 313.73684
• Monoisotopic Mass: 313.08293369
• SMILES: c1(c(nc2CCN(Cc2c1)C(=O)OC(C)(C)C)Cl)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(n2)Cl)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C13H16ClN3O4/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
• InChIKey: DYNMVTSQFALVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4310331
• LogD (pH = 7.4): 2.4310331
• Log P: 2.4310331
• Molar Refractivity: 77.0626 cm^3
• Polarizability: 29.314947 Å^3
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%