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

• ChemBase ID: 67215
• Molecular Formular: C13H9BrN2
• Molecular Mass: 273.12796
• Monoisotopic Mass: 271.9949103
• SMILES: c12c(cc(cn1)Br)cc([nH]2)c1ccccc1
• Canonical SMILES: Brc1cnc2c(c1)cc([nH]2)c1ccccc1
• InChI: InChI=1S/C13H9BrN2/c14-11-6-10-7-12(16-13(10)15-8-11)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: QLKZJMXSXCDCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-2-phenyl-1H-pyrrolo[3,2-b]pyridine; 5-Bromo-2-phenyl-7-azaindole; 5-Bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 953414-75-0
• MDL Number: MFCD11109822
• PubChem SID: 162032951
• PubChem CID: 23643607

CALCULATED PROPERTIES

• Acid pKa: 14.092754
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5572765
• LogD (pH = 7.4): 3.5577703
• Log P: 3.5577765
• Molar Refractivity: 67.5767 cm^3
• Polarizability: 27.5614 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287-289°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%