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

• ChemBase ID: 292532
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: CC(C)(C)c1cc2c([nH]1)ccnc2
• Canonical SMILES: CC(c1cc2c([nH]1)ccnc2)(C)C
• InChI: InChI=1S/C11H14N2/c1-11(2,3)10-6-8-7-12-5-4-9(8)13-10/h4-7,13H,1-3H3
• InChIKey: YJYCGUBGGPEOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 86847-76-9
• PubChem SID: 180678063
• PubChem CID: 13154242

CALCULATED PROPERTIES

• Acid pKa: 14.508334
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3397616
• LogD (pH = 7.4): 1.6204048
• Log P: 2.3193927
• Molar Refractivity: 53.531 cm^3
• Polarizability: 22.004725 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%