3-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 288863
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: BrCc1c[nH]c2c1cccn2
• Canonical SMILES: BrCc1c[nH]c2c1cccn2
• InChI: InChI=1S/C8H7BrN2/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,4H2,(H,10,11)
• InChIKey: LJSVMQHYWFENCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-(Bromomethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1174007-40-9
• PubChem SID: 180674394
• PubChem CID: 46739916

CALCULATED PROPERTIES

• Acid pKa: 15.227017
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9743966
• LogD (pH = 7.4): 1.9942743
• Log P: 1.9945347
• Molar Refractivity: 47.7906 cm^3
• Polarizability: 18.47251 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%