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

• ChemBase ID: 807230
• Molecular Formular: C6H6BrClN2
• Molecular Mass: 221.48224
• Monoisotopic Mass: 219.94028788
• SMILES: C(N)c1c(ncc(c1)Br)Cl
• Canonical SMILES: NCc1cc(Br)cnc1Cl
• InChI: InChI=1S/C6H6BrClN2/c7-5-1-4(2-9)6(8)10-3-5/h1,3H,2,9H2
• InChIKey: ARXDICGBQGSYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-chloropyridin-3-yl)methanamine
• IUPAC Traditional name: (5-bromo-2-chloropyridin-3-yl)methanamine
• Synonyms: (5-BROMO-2-CHLOROPYRIDIN-3-YL)METHANAMINE

Database IDs

• CAS Number: 1211581-73-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3733624
• LogD (pH = 7.4): 0.061652977
• Log P: 1.4743164
• Molar Refractivity: 45.8634 cm^3
• Polarizability: 17.647041 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%