3,5-dibromo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 292103
• Molecular Formular: C7H4Br2N2
• Molecular Mass: 275.92806
• Monoisotopic Mass: 273.87412214
• SMILES: Brc1cnc2[nH]cc(Br)c2c1
• Canonical SMILES: Brc1cnc2c(c1)c(Br)c[nH]2
• InChI: InChI=1S/C7H4Br2N2/c8-4-1-5-6(9)3-11-7(5)10-2-4/h1-3H,(H,10,11)
• InChIKey: XXYBAFJGRDWBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3,5-dibromo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3,5-Dibromo-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1086389-94-7
• MDL Number: MFCD11046227
• PubChem SID: 180677634
• PubChem CID: 45790309

CALCULATED PROPERTIES

• Acid pKa: 13.916485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.759197
• LogD (pH = 7.4): 2.7593012
• Log P: 2.7593026
• Molar Refractivity: 50.1858 cm^3
• Polarizability: 19.813837 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%