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

• ChemBase ID: 63534
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: c12cc[nH]c1nccc2C
• Canonical SMILES: Cc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C8H8N2/c1-6-2-4-9-8-7(6)3-5-10-8/h2-5H,1H3,(H,9,10)
• InChIKey: KEBIZMQVCXHCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Methyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 824-24-8
• MDL Number: MFCD00956196
• PubChem SID: 162029273
• PubChem CID: 5924298

CALCULATED PROPERTIES

• Acid pKa: 15.563978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5264212
• LogD (pH = 7.4): 1.7316576
• Log P: 1.7352189
• Molar Refractivity: 39.9814 cm^3
• Polarizability: 15.761918 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%