7-fluoro-6-nitro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 797125
• Molecular Formular: C9H9FN2O2
• Molecular Mass: 196.1783632
• Monoisotopic Mass: 196.06480576
• SMILES: c1(cc2c(cc1[N+](=O)[O-])CCNC2)F
• Canonical SMILES: [O-][N+](=O)c1cc2CCNCc2cc1F
• InChI: InChI=1S/C9H9FN2O2/c10-8-3-7-5-11-2-1-6(7)4-9(8)12(13)14/h3-4,11H,1-2,5H2
• InChIKey: HEKBRXZMLYKQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-6-nitro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-fluoro-6-nitro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-Fluoro-6-nitro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 912878-83-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2196941
• LogD (pH = 7.4): 0.41642928
• Log P: 1.6541693
• Molar Refractivity: 49.1525 cm^3
• Polarizability: 18.177973 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%