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

• ChemBase ID: 65651
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1(cnc2c(c1)c(c[nH]2)C=O)Br
• Canonical SMILES: Brc1cc2c(C=O)c[nH]c2nc1
• InChI: InChI=1S/C8H5BrN2O/c9-6-1-7-5(4-12)2-10-8(7)11-3-6/h1-4H,(H,10,11)
• InChIKey: YLZQPOVEHGBMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 757978-33-9
• MDL Number: MFCD09755969
• PubChem SID: 162031390
• PubChem CID: 24729605

CALCULATED PROPERTIES

• Acid pKa: 12.57924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7029347
• LogD (pH = 7.4): 1.7030481
• Log P: 1.7030524
• Molar Refractivity: 49.147 cm^3
• Polarizability: 18.720345 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%