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

• ChemBase ID: 63656
• Molecular Formular: C14H11BrN2
• Molecular Mass: 287.15454
• Monoisotopic Mass: 286.01056036
• SMILES: c1(Cn2cc(Br)c3c2nccc3)ccccc1
• Canonical SMILES: Brc1cn(c2c1cccn2)Cc1ccccc1
• InChI: InChI=1S/C14H11BrN2/c15-13-10-17(9-11-5-2-1-3-6-11)14-12(13)7-4-8-16-14/h1-8,10H,9H2
• InChIKey: XGECCZZIAJKFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-bromo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-benzyl-3-bromopyrrolo[2,3-b]pyridine
• Synonyms: 1-Benzyl-3-bromo-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 281192-93-6
• MDL Number: MFCD09834871
• PubChem SID: 162029395
• PubChem CID: 15455617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9343016
• LogD (pH = 7.4): 3.9386435
• Log P: 3.9386992
• Molar Refractivity: 72.0723 cm^3
• Polarizability: 28.007973 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%