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

• ChemBase ID: 63657
• Molecular Formular: C7H3Br3N2O
• Molecular Mass: 370.82352
• Monoisotopic Mass: 367.77954873
• SMILES: c1c(Br)cc2C(Br)(Br)C(=O)Nc2n1
• Canonical SMILES: O=C1Nc2c(C1(Br)Br)cc(cn2)Br
• InChI: InChI=1S/C7H3Br3N2O/c8-3-1-4-5(11-2-3)12-6(13)7(4,9)10/h1-2H,(H,11,12,13)
• InChIKey: PBCSUZHEJACRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5-tribromo-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
• IUPAC Traditional name: 3,3,5-tribromo-1H-pyrrolo[2,3-b]pyridin-2-one
• Synonyms: 3,3,5-Tribromo-1H-pyrrolo[2,3-b]pyridin-2-one

Database IDs

• CAS Number: 183208-32-4
• MDL Number: MFCD09028431
• PubChem SID: 162029396
• PubChem CID: 21956192

CALCULATED PROPERTIES

• Acid pKa: 11.328491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7107823
• LogD (pH = 7.4): 2.7108285
• Log P: 2.7108793
• Molar Refractivity: 60.9533 cm^3
• Polarizability: 22.768343 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%