2-(5-bromopyridin-3-yl)ethan-1-amine

• ChemBase ID: 807294
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: NCCc1cncc(c1)Br
• Canonical SMILES: NCCc1cncc(c1)Br
• InChI: InChI=1S/C7H9BrN2/c8-7-3-6(1-2-9)4-10-5-7/h3-5H,1-2,9H2
• InChIKey: ROSYCOHYDFZWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-bromopyridin-3-yl)ethanamine
• Synonyms: 2-(5-BROMO-PYRIDIN-3-YL)-ETHYLAMINE

Database IDs

• CAS Number: 39741-47-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0646353
• LogD (pH = 7.4): -1.2727929
• Log P: 0.93875563
• Molar Refractivity: 44.7523 cm^3
• Polarizability: 17.35342 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%