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

• ChemBase ID: 293494
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: O=Cc1cc2c([nH]1)ccnc2
• Canonical SMILES: O=Cc1cc2c([nH]1)ccnc2
• InChI: InChI=1S/C8H6N2O/c11-5-7-3-6-4-9-2-1-8(6)10-7/h1-5,10H
• InChIKey: HHKFHQWRPIALDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 630395-95-8
• PubChem SID: 180679025
• PubChem CID: 45079507

CALCULATED PROPERTIES

• Acid pKa: 11.126776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4886913
• LogD (pH = 7.4): -0.10071779
• Log P: 0.48683885
• Molar Refractivity: 41.4491 cm^3
• Polarizability: 16.55214 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%