(3-bromopyridin-2-yl)methanamine

• ChemBase ID: 798567
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: C(N)c1ncccc1Br
• Canonical SMILES: NCc1ncccc1Br
• InChI: InChI=1S/C6H7BrN2/c7-5-2-1-3-9-6(5)4-8/h1-3H,4,8H2
• InChIKey: VBLKGQOKUPVXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopyridin-2-yl)methanamine
• IUPAC Traditional name: (3-bromopyridin-2-yl)methanamine
• Synonyms: (3-bromopyridin-2-yl)methanamine

Database IDs

• CAS Number: 244193-56-4; 1053053-92-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8866125
• LogD (pH = 7.4): -0.24149248
• Log P: 0.73156637
• Molar Refractivity: 39.4751 cm^3
• Polarizability: 15.610276 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%