9H-pyrido[2,3-b]indole

• ChemBase ID: 163654
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: c1ccc2c(c1)c1c([nH]2)nccc1
• Canonical SMILES: c1ccc2c(c1)[nH]c1c2cccn1
• 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)
• InChIKey: BPMFPOGUJAAYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 244-76-8
• PubChem SID: 162257789
• PubChem CID: 67486

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: Acetone; DMSO; Methanol
• Apperance: Light Brown Solid
• Melting Point: 210-212°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C176600

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)