(6-bromo-2-chloropyridin-3-yl)methanamine

• ChemBase ID: 813714
• Molecular Formular: C6H6BrClN2
• Molecular Mass: 221.48224
• Monoisotopic Mass: 219.94028788
• SMILES: C(N)c1c(nc(cc1)Br)Cl
• Canonical SMILES: NCc1ccc(nc1Cl)Br
• InChI: InChI=1S/C6H6BrClN2/c7-5-2-1-4(3-9)6(8)10-5/h1-2H,3,9H2
• InChIKey: GQYYRNGHDVXZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2-chloropyridin-3-yl)methanamine
• IUPAC Traditional name: (6-bromo-2-chloropyridin-3-yl)methanamine
• Synonyms: (6-bromo-2-chloropyridin-3-yl)methanamine

Database IDs

• CAS Number: 1060815-70-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1834584
• LogD (pH = 7.4): 0.22340699
• Log P: 1.6798383
• Molar Refractivity: 46.7056 cm^3
• Polarizability: 17.696548 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%