1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde

• ChemBase ID: 71078
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c12c(nccc2cc[nH]1)C=O
• Canonical SMILES: O=Cc1nccc2c1[nH]cc2
• InChI: InChI=1S/C8H6N2O/c11-5-7-8-6(1-3-9-7)2-4-10-8/h1-5,10H
• InChIKey: KPAOFKCPGFSNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde
• IUPAC Traditional name: 1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde
• Synonyms: 1H-Pyrrolo[2,3-c]pyridine-7-carbaldehyde

Database IDs

• CAS Number: 1260385-31-6
• MDL Number: MFCD18380824
• PubChem SID: 162036784
• PubChem CID: 66545146

CALCULATED PROPERTIES

• Acid pKa: 13.449623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2223655
• LogD (pH = 7.4): 1.2411355
• Log P: 1.2413808
• Molar Refractivity: 41.1864 cm^3
• Polarizability: 16.55945 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%