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

• ChemBase ID: 294338
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: CC(C)(C)c1cc2c([nH]1)cncc2
• Canonical SMILES: CC(c1cc2c([nH]1)cncc2)(C)C
• InChI: InChI=1S/C11H14N2/c1-11(2,3)10-6-8-4-5-12-7-9(8)13-10/h4-7,13H,1-3H3
• InChIKey: VJHOIYGZUNWFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 2-tert-butyl-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 2-(tert-Butyl)-1H-pyrrolo[2,3-c]pyridine

Database IDs

• CAS Number: 113975-42-1
• PubChem SID: 180679869
• PubChem CID: 14047160

CALCULATED PROPERTIES

• Acid pKa: 14.518132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0165672
• LogD (pH = 7.4): 2.3132088
• Log P: 2.3193927
• Molar Refractivity: 53.531 cm^3
• Polarizability: 22.008013 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%