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

• ChemBase ID: 813208
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1cc2c(cc1[N+](=O)[O-])CCNC2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CCNC2
• InChI: InChI=1S/C9H10N2O2/c12-11(13)9-2-1-8-6-10-4-3-7(8)5-9/h1-2,5,10H,3-4,6H2
• InChIKey: OUZGPBWVRKFMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-nitro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-NITRO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE

Database IDs

• CAS Number: 174648-98-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.481987
• LogD (pH = 7.4): 0.049740702
• Log P: 1.5114673
• Molar Refractivity: 48.9361 cm^3
• Polarizability: 18.433588 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%