5-bromo-4-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 289186
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: Cc1c(Br)cnc2c1cc[nH]2
• Canonical SMILES: Brc1cnc2c(c1C)cc[nH]2
• InChI: InChI=1S/C8H7BrN2/c1-5-6-2-3-10-8(6)11-4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: NWINRLXRPPSXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-4-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-4-methyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1150617-52-9
• MDL Number: MFCD12024533
• PubChem SID: 180674717
• PubChem CID: 40152257

CALCULATED PROPERTIES

• Acid pKa: 15.252599
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4983184
• LogD (pH = 7.4): 2.5038998
• Log P: 2.5039713
• Molar Refractivity: 47.6042 cm^3
• Polarizability: 18.499739 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%