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

• ChemBase ID: 29845
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1ccc2c(n1)[nH]c(c2C=O)C(C)(C)C
• Canonical SMILES: O=Cc1c2cccnc2[nH]c1C(C)(C)C
• InChI: InChI=1S/C12H14N2O/c1-12(2,3)10-9(7-15)8-5-4-6-13-11(8)14-10/h4-7H,1-3H3,(H,13,14)
• InChIKey: VLMGRJVCDFFENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-tert-butyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• Synonyms: 2-tert-Butyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD11052308
• PubChem SID: 160993152
• PubChem CID: 32639806

CALCULATED PROPERTIES

• Acid pKa: 12.914581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3930147
• LogD (pH = 7.4): 2.3992753
• Log P: 2.399357
• Molar Refractivity: 60.0676 cm^3
• Polarizability: 23.166965 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%