(1,3,4,5,6,7,8-2H7)-9H-pyrido[3,4-b]indole

• ChemBase ID: 175666
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: n1ccc2c(c1)[nH]c1c2cccc1
• Canonical SMILES: c1ccc2c(c1)[nH]c1c2ccnc1
• InChI: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
• InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3,4,5,6,7,8-^2H₇)-9H-pyrido[3,4-b]indole
• IUPAC Traditional name: (1,3,4,5,6,7,8-^2H₇)-9H-pyrido[3,4-b]indole
• Synonyms: 9H-Pyrido[3,4-b]indole-d7; β-Carboline-d7; 2,9-Diazafluorene-d7; 2-Azacarbazole-d7; Carbazoline-d7; Norharman-d7; NSC 84417-d7; Nor Harmane-d7

Database IDs

• PubChem SID: 164231576
• PubChem CID: 46782590

CALCULATED PROPERTIES

• Acid pKa: 13.223871
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6932329
• LogD (pH = 7.4): 1.8702409
• Log P: 1.8732133
• Molar Refractivity: 51.3153 cm^3
• Polarizability: 22.387741 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Beige to Brown Solid
• Melting Point: 200-202°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N700002

The compund has cytotoxic effects. Labelled Norharmane.

REFERENCES

• Elfarra, A., et al.: Drug Metab. Dispos., 26, 779 (1998)
• Da Costa, A., et al.: Biocell, 23, 65 (1998)
• Janetzky, B., et al.: Drug Dev. Res., 46, 51 (1998)
• Kutty, R., et al.: Toxicol. Appl. Pharmacol., 107, 377 (1998)
• Riederer, F., et al.: J. Neurochem.