1-{5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one

• ChemBase ID: 294861
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: CC(=O)c1c[nH]c2ncc(Br)cc12
• Canonical SMILES: CC(=O)c1c[nH]c2c1cc(Br)cn2
• InChI: InChI=1S/C9H7BrN2O/c1-5(13)8-4-12-9-7(8)2-6(10)3-11-9/h2-4H,1H3,(H,11,12)
• InChIKey: AYSQNMFURHMHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl}ethanone
• Synonyms: 1-(5-Bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

Database IDs

• CAS Number: 866545-96-2
• MDL Number: MFCD12403936
• PubChem SID: 180680392
• PubChem CID: 59699914

CALCULATED PROPERTIES

• Acid pKa: 12.448268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5480858
• LogD (pH = 7.4): 1.5481924
• Log P: 1.5481976
• Molar Refractivity: 52.9658 cm^3
• Polarizability: 20.53245 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%