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

• ChemBase ID: 807550
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: NC(C)c1c(nccc1)Br
• Canonical SMILES: CC(c1cccnc1Br)N
• InChI: InChI=1S/C7H9BrN2/c1-5(9)6-3-2-4-10-7(6)8/h2-5H,9H2,1H3
• InChIKey: HSQGKURNDNZGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886371-17-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6708546
• LogD (pH = 7.4): -0.48205438
• Log P: 1.2721915
• Molar Refractivity: 45.2583 cm^3
• Polarizability: 17.471098 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%