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

• ChemBase ID: 67790
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c12c(c(ccn1)Br)CC(=O)N2
• Canonical SMILES: O=C1Nc2c(C1)c(Br)ccn2
• InChI: InChI=1S/C7H5BrN2O/c8-5-1-2-9-7-4(5)3-6(11)10-7/h1-2H,3H2,(H,9,10,11)
• InChIKey: CVHDUJPKUBAWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
• IUPAC Traditional name: 4-bromo-1H,3H-pyrrolo[2,3-b]pyridin-2-one
• Synonyms: 4-Bromo-1H-pyrrolo[2,3-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 1086064-49-4
• MDL Number: MFCD12406103
• PubChem SID: 162033525
• PubChem CID: 45789718

CALCULATED PROPERTIES

• Acid pKa: 11.563147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2168387
• LogD (pH = 7.4): 1.2175494
• Log P: 1.217588
• Molar Refractivity: 45.3643 cm^3
• Polarizability: 16.546886 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+%