2-tert-butyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 29844
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: c1([nH]c2c(c1)cccn2)C(C)(C)C
• Canonical SMILES: CC(c1cc2c([nH]1)nccc2)(C)C
• InChI: InChI=1S/C11H14N2/c1-11(2,3)9-7-8-5-4-6-12-10(8)13-9/h4-7H,1-3H3,(H,12,13)
• InChIKey: ZUVOATWKIJYDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 2-tert-butyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 2-(Tert-butyl)-1H-pyrrolo[2,3-b]pyridine; 2-(tert-Butyl)-1H-pyrrolo[2,3-b]pyridine; 2-(tert-Butyl)-7-azaindole

Database IDs

• CAS Number: 86847-74-7
• MDL Number: MFCD02083381
• PubChem SID: 160993151
• PubChem CID: 1484967

CALCULATED PROPERTIES

• Acid pKa: 15.545678
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6540294
• LogD (pH = 7.4): 2.6864226
• Log P: 2.6868548
• Molar Refractivity: 53.4836 cm^3
• Polarizability: 21.299793 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%