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

• ChemBase ID: 291872
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: CC(C)(C)OC(=O)N1CCc2ncc(cc2C1)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cn2)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C13H17N3O4/c1-13(2,3)20-12(17)15-5-4-11-9(8-15)6-10(7-14-11)16(18)19/h6-7H,4-5,8H2,1-3H3
• InChIKey: PBUXRZQTDKBQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 3-nitro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• Synonyms: tert-Butyl 3-nitro-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate

Database IDs

• CAS Number: 355818-98-3
• PubChem SID: 180677403
• PubChem CID: 10934795

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6068112
• LogD (pH = 7.4): 1.6068114
• Log P: 1.6068114
• Molar Refractivity: 71.1965 cm^3
• Polarizability: 27.279638 Å^3
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%