3-nitro-5,6,7,8-tetrahydro-1,7-naphthyridine

• ChemBase ID: 813878
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: c1(cnc2CNCCc2c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1)CCNC2
• InChI: InChI=1S/C8H9N3O2/c12-11(13)7-3-6-1-2-9-5-8(6)10-4-7/h3-4,9H,1-2,5H2
• InChIKey: QJKGWLHMWFVSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5,6,7,8-tetrahydro-1,7-naphthyridine
• IUPAC Traditional name: 3-nitro-5,6,7,8-tetrahydro-1,7-naphthyridine
• Synonyms: 3-nitro-5,6,7,8-tetrahydro-1,7-naphthyridine

Database IDs

• CAS Number: 1196154-83-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8114653
• LogD (pH = 7.4): -0.11672683
• Log P: 0.3752668
• Molar Refractivity: 46.257 cm^3
• Polarizability: 17.573957 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%