1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde

• ChemBase ID: 18915
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c12c(cc(cn1)C=O)cc[nH]2
• Canonical SMILES: O=Cc1cc2cc[nH]c2nc1
• InChI: InChI=1S/C8H6N2O/c11-5-6-3-7-1-2-9-8(7)10-4-6/h1-5H,(H,9,10)
• InChIKey: HDANOCTXZFZIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-5-carbaldehyde; 1H-Pyrrolo[2,3-b]pyridine-5-carbaldehyde

Database IDs

• CAS Number: 849067-90-9
• MDL Number: MFCD08272241
• PubChem SID: 160982222
• PubChem CID: 22832051

CALCULATED PROPERTIES

• Acid pKa: 14.75067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9323425
• LogD (pH = 7.4): 0.93427503
• Log P: 0.93429977
• Molar Refractivity: 41.5242 cm^3
• Polarizability: 15.871159 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H6N2O

DETAILS

Sigma Aldrich - ADE000887

Other Notes
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