(5-bromopyridin-2-yl)methanamine

• ChemBase ID: 68392
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: C(N)c1ccc(cn1)Br
• Canonical SMILES: NCc1ccc(cn1)Br
• InChI: InChI=1S/C6H7BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H,3,8H2
• InChIKey: AUIXMWKVLPXKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromopyridin-2-yl)methanamine
• IUPAC Traditional name: (5-bromopyridin-2-yl)methanamine
• Synonyms: 1-(5-Bromopyridin-2-yl)methanamine; (5-BroMopyridin-2-yl)MethanaMine

Database IDs

• CAS Number: 173999-23-0
• MDL Number: MFCD06213858
• PubChem SID: 162034123
• PubChem CID: 49761678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.982661
• LogD (pH = 7.4): -0.39408228
• Log P: 0.73156637
• Molar Refractivity: 39.4751 cm^3
• Polarizability: 15.609482 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%