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

• ChemBase ID: 292536
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: Cc1c[nH]c2c1cc(Br)cn2
• Canonical SMILES: Brc1cnc2c(c1)c(C)c[nH]2
• InChI: InChI=1S/C8H7BrN2/c1-5-3-10-8-7(5)2-6(9)4-11-8/h2-4H,1H3,(H,10,11)
• InChIKey: KFXLHKPTNMYOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1111637-94-5
• PubChem SID: 180678067
• PubChem CID: 45480255

CALCULATED PROPERTIES

• Acid pKa: 16.375198
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5035934
• LogD (pH = 7.4): 2.5039668
• Log P: 2.5039713
• Molar Refractivity: 47.6042 cm^3
• Polarizability: 18.499933 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%