2-bromo-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one

• ChemBase ID: 244396
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1(c[nH]c2c1cccn2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C9H7BrN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12)
• InChIKey: HRNCQDZUEOUQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 2-bromo-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethanone
• Synonyms: 2-bromo-1-{1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one

Database IDs

• MDL Number: MFCD09265687
• PubChem SID: 164300306
• PubChem CID: 13285356

CALCULATED PROPERTIES

• Acid pKa: 12.605977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4949237
• LogD (pH = 7.4): 1.5021876
• Log P: 1.502284
• Molar Refractivity: 53.0797 cm^3
• Polarizability: 20.438412 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%