5-bromo-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one

• ChemBase ID: 52840
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c1c(cnc2c1CC(=O)N2)Br
• Canonical SMILES: Brc1cc2CC(=O)Nc2nc1
• InChI: InChI=1S/C7H5BrN2O/c8-5-1-4-2-6(11)10-7(4)9-3-5/h1,3H,2H2,(H,9,10,11)
• InChIKey: DHPKTHROZFIEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
• IUPAC Traditional name: 5-bromo-1H,3H-pyrrolo[2,3-b]pyridin-2-one
• Synonyms: 5-Bromo-1H-pyrrolo[2,3-b]pyridin-2(3H)-one; 5-Bromo-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one

Database IDs

• CAS Number: 183208-34-6
• MDL Number: MFCD07367221
• PubChem SID: 162057603
• PubChem CID: 15504062

CALCULATED PROPERTIES

• Acid pKa: 11.688786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2174265
• LogD (pH = 7.4): 1.2175642
• Log P: 1.217588
• Molar Refractivity: 45.3643 cm^3
• Polarizability: 16.550156 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%