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

• ChemBase ID: 23828
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: c1nc2c(cc1C)cc[nH]2
• Canonical SMILES: Cc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H8N2/c1-6-4-7-2-3-9-8(7)10-5-6/h2-5H,1H3,(H,9,10)
• InChIKey: DJCJHFFRHKGOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Methyl-1H-pyrrolo[2,3-b]pyridine; 5-Methyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 824-52-2
• MDL Number: MFCD06659674
• PubChem SID: 160987135
• PubChem CID: 20597429

CALCULATED PROPERTIES

• Acid pKa: 16.06553
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6328784
• LogD (pH = 7.4): 1.7337326
• Log P: 1.7352189
• Molar Refractivity: 39.9814 cm^3
• Polarizability: 15.76172 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

Sigma Aldrich - ADE000939

Other Notes
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Legal Information
Product of Adesis

Toronto Research Chemicals - M326295

An intermediate for preparation of pyrrolopyridine compounds as protein kinase modulators useful in treatment of diseases associated with aberrant activity of protein kinases.

REFERENCES

• Moriarty, K., et al.: Bioorg. Med. Chem. Lett., 16, 5778 (2006)
• Echalier, A., et al.: J. Med. Chem., 51, 737 (2006)
• Lefoix, M., et al.: Bioorg. Med. Chem., 6, 5303 (2006)