2-[(5-bromopyridin-2-yl)oxy]ethan-1-amine

• ChemBase ID: 795856
• Molecular Formular: C7H9BrN2O
• Molecular Mass: 217.06316
• Monoisotopic Mass: 215.98982492
• SMILES: C(COc1ncc(cc1)Br)N
• Canonical SMILES: NCCOc1ccc(cn1)Br
• InChI: InChI=1S/C7H9BrN2O/c8-6-1-2-7(10-5-6)11-4-3-9/h1-2,5H,3-4,9H2
• InChIKey: NVZKOKAVBWRZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromopyridin-2-yl)oxy]ethan-1-amine
• IUPAC Traditional name: 2-[(5-bromopyridin-2-yl)oxy]ethanamine
• Synonyms: 2-((5-BroMopyridin-2-yl)oxy)ethanaMine

Database IDs

• CAS Number: 29450-02-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7971754
• LogD (pH = 7.4): -0.6900472
• Log P: 1.1641284
• Molar Refractivity: 46.2504 cm^3
• Polarizability: 18.179531 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%