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

• ChemBase ID: 173446
• Molecular Formular: C12H10N2
• Molecular Mass: 182.2212
• Monoisotopic Mass: 182.08439833
• SMILES: c1ccc2c(c1)c1c([nH]2)ncc(c1)C
• Canonical SMILES: Cc1cnc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H10N2/c1-8-6-10-9-4-2-3-5-11(9)14-12(10)13-7-8/h2-7H,1H3,(H,13,14)
• InChIKey: KZCHBHJWVHWOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-9H-pyrido[2,3-b]indole
• IUPAC Traditional name: 3-methyl-9H-pyrido[2,3-b]indole
• Synonyms: 3-Methyl-1H-pyrido[2,3-b]indole; 3-Methyl-9H-pyrido[2,3-b]indole; 3-Methyl α-Carboline

Database IDs

• CAS Number: 76162-60-2
• PubChem SID: 164229356
• PubChem CID: 12596583

CALCULATED PROPERTIES

• Acid pKa: 14.573492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7507212
• LogD (pH = 7.4): 2.754054
• Log P: 2.7540967
• Molar Refractivity: 56.3091 cm^3
• Polarizability: 23.374287 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Light Purple Solid
• Melting Point: 269-271°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M294449

3-Methyl α-Carboline is used in the synthesis of carbolines by photostimulated cyclization of anilinohalopyridines.

REFERENCES

• Cao, R., et al.: Curr. Med. Chem., 14, 479 (2007)
• Kumar, E., et al.: Mini. Rev. Med. Chem., 8, 538 (2007)