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

• ChemBase ID: 63457
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: N1c2cc(cnc2CC1=O)Br
• Canonical SMILES: Brc1cc2NC(=O)Cc2nc1
• InChI: InChI=1S/C7H5BrN2O/c8-4-1-6-5(9-3-4)2-7(11)10-6/h1,3H,2H2,(H,10,11)
• InChIKey: XRHPMEPZCXLPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one
• IUPAC Traditional name: 6-bromo-1H,3H-pyrrolo[3,2-b]pyridin-2-one
• Synonyms: 6-Bromo-1,3-dihydropyrrolo[3,2-b]pyridin-2-one; 6-Bromo-1H-pyrrolo[3,2-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 1190319-62-0
• MDL Number: MFCD12963039
• PubChem SID: 162029196
• PubChem CID: 46941641

CALCULATED PROPERTIES

• Acid pKa: 11.796853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0088767
• LogD (pH = 7.4): 1.0089624
• Log P: 1.0089808
• Molar Refractivity: 44.6788 cm^3
• Polarizability: 16.548613 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+%