(1,9-15N2)-9H-pyrido[2,3-b]indole

• ChemBase ID: 163655
• Molecular Formular: C11H8N2
• Molecular Mass: 170.1814378
• Monoisotopic Mass: 170.06281805
• SMILES: c1ccc2c(c1)c1c([15nH]2)[15n]ccc1
• Canonical SMILES: c1ccc2c(c1)[15nH]c1c2ccc[15n]1
• InChI: InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13)/i12+1,13+1
• InChIKey: BPMFPOGUJAAYHL-ULRYTFMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,9-^1^5N₂)-9H-pyrido[2,3-b]indole
• IUPAC Traditional name: (1,9-^1^5N₂)-9H-pyrido[2,3-b]indole
• Synonyms: 9H-Pyrido[2,3-b]indole-15N2; 1,9-Diazafluorene-15N2; 1-Azacarbazole-15N2; 9H-1,9-Diazafluorene-15N2; NSC 67064-15N2; α-Carboline-15N2

Database IDs

• PubChem SID: 162257790
• PubChem CID: 46780170

CALCULATED PROPERTIES

• Acid pKa: 14.166034
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2393334
• LogD (pH = 7.4): 2.2406583
• Log P: 2.2406752
• Molar Refractivity: 51.2679 cm^3
• Polarizability: 21.614838 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Purple Solid

DETAILS

Toronto Research Chemicals - C176602

A carcinogenic compound formed during cooking processes

REFERENCES

• Zhang, Y.P., et al.: Environ. Mol. Mutagen., 21, 100 (1993)
• Magdo, I., et al.: Cancer Lett., 81, 201 (1993)