9-[4-nitro(2H4)phenyl]-9H-pyrido[3,4-b]indole

• ChemBase ID: 175372
• Molecular Formular: C17H11N3O2
• Molecular Mass: 289.28814
• Monoisotopic Mass: 289.08512661
• SMILES: c12c(n(c3c1ccnc3)c1ccc(cc1)[N+](=O)[O-])cccc2
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1c2ccccc2c2c1cncc2
• InChI: InChI=1S/C17H11N3O2/c21-20(22)13-7-5-12(6-8-13)19-16-4-2-1-3-14(16)15-9-10-18-11-17(15)19/h1-11H
• InChIKey: XJFIJMUNORMRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-nitro(^2H₄)phenyl]-9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 9-[4-nitro(^2H₄)phenyl]pyrido[3,4-b]indole
• Synonyms: Nitrophenylnorharman-d4; 9-(4-Nitrophenyl)-9H-pyrido[3,4-b]indole-d4; 9-(4'-Nitrophenyl)-9H-pyrido[3,4-b]indole-d4

Database IDs

• PubChem SID: 164231282
• PubChem CID: 46782538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2588177
• LogD (pH = 7.4): 3.3906612
• Log P: 3.3927
• Molar Refractivity: 93.6336 cm^3
• Polarizability: 34.381187 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N504502

A labelled mutagenic compound.

REFERENCES

• Debruin, L., et al.: Chem. Res. Toxicol., 12, 78 (1998)
• Hada, N., et al.: Mutat. Res., 493, 115 (1998)
• Sinha, R., et al.: Food Chem. Toxicol., 36, 279 (1998)
• Totsuka, Y., et al.: Carcinogenesis, 19, 11, 1995 (1998)