3-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 173320
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: c1cnc2c(c1)c(c[nH]2)C
• Canonical SMILES: Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C8H8N2/c1-6-5-10-8-7(6)3-2-4-9-8/h2-5H,1H3,(H,9,10)
• InChIKey: PKZDPOGLGBWEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Methyl-1H-pyrrolo[2,3-b]pyridine; 3-Methyl-7-azaindole; 3-Methylpyrrolo[2,3-b]pyridine; 7-Azaskatole; 3-Methyl-7-azaindole

Database IDs

• CAS Number: 5654-93-3
• MDL Number: MFCD08272239
• PubChem SID: 164229230
• PubChem CID: 10931471

CALCULATED PROPERTIES

• Acid pKa: 16.68673
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7088002
• LogD (pH = 7.4): 1.7348741
• Log P: 1.7352189
• Molar Refractivity: 39.9814 cm^3
• Polarizability: 15.763323 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M288665

An azaindole derivative as CRTH2 receptor antagonist.

REFERENCES

• Douhal, A., et al.: Nature, 378, 260 (1995)
• Sobolewski, A., et al.: Chem. Phys., 294, 73 (1995)