4-{9H-pyrido[3,4-b]indol-9-yl}(2H4)aniline

• ChemBase ID: 160424
• Molecular Formular: C17H13N3
• Molecular Mass: 259.30522
• Monoisotopic Mass: 259.11094743
• SMILES: c12c(n(c3c1ccnc3)c1ccc(cc1)N)cccc2
• Canonical SMILES: Nc1ccc(cc1)n1c2ccccc2c2c1cncc2
• InChI: InChI=1S/C17H13N3/c18-12-5-7-13(8-6-12)20-16-4-2-1-3-14(16)15-9-10-19-11-17(15)20/h1-11H,18H2
• InChIKey: CKJBUSARXRFUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{9H-pyrido[3,4-b]indol-9-yl}(^2H₄)aniline
• IUPAC Traditional name: 4-{pyrido[3,4-b]indol-9-yl}(^2H₄)aniline
• Synonyms: Aminophenylnorharman-d4; 4-(9H-Pyrido[3,4-b]indol-9-yl)benzenamine-d4; 9-(4'-Aminophenyl)-9H-pyrido[3,4-b]indole-d4

Database IDs

• PubChem SID: 162254559
• PubChem CID: 46780343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.315804
• LogD (pH = 7.4): 2.6501522
• Log P: 2.6559
• Molar Refractivity: 91.0093 cm^3
• Polarizability: 33.827282 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A626802

Labelled Aminophenylnorharman. A possible endogenous mutagenic and carcinogenic compound, formed from non-mutagenic norharman and aniline.

REFERENCES

• Totsuka, Y., et al.: Carcinogenesis, 19, 11, 1995 (1998)
• Li, Y., et al.: Pharm. Res., 16, 191 (1998)
• Nishigaki, R., et al.: Mutat. Res., 562, 19 (1998)