1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde

• ChemBase ID: 293129
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: O=Cc1cc2c([nH]1)cncc2
• Canonical SMILES: O=Cc1cc2c([nH]1)cncc2
• InChI: InChI=1S/C8H6N2O/c11-5-7-3-6-1-2-9-4-8(6)10-7/h1-5,10H
• InChIKey: NIGOYOCBOWKYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde
• IUPAC Traditional name: 1H-pyrrolo[2,3-c]pyridine-2-carbaldehyde
• Synonyms: 1H-Pyrrolo[2,3-c]pyridine-2-carbaldehyde

Database IDs

• CAS Number: 867034-96-6
• PubChem SID: 180678660
• PubChem CID: 46856460

CALCULATED PROPERTIES

• Acid pKa: 11.127314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3223287
• LogD (pH = 7.4): 0.48411825
• Log P: 0.48683885
• Molar Refractivity: 41.4491 cm^3
• Polarizability: 16.555466 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%