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

• ChemBase ID: 63718
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: c12n(C)ccc1cccn2
• Canonical SMILES: Cn1ccc2c1nccc2
• InChI: InChI=1S/C8H8N2/c1-10-6-4-7-3-2-5-9-8(7)10/h2-6H,1H3
• InChIKey: ZVOCBNCKNQJAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27257-15-4
• MDL Number: MFCD09743451
• PubChem SID: 162029457
• PubChem CID: 583068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4137529
• LogD (pH = 7.4): 1.4450566
• Log P: 1.4454736
• Molar Refractivity: 39.8369 cm^3
• Polarizability: 15.759997 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%