(4-bromopyridin-2-yl)methanamine

• ChemBase ID: 68265
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: C(N)c1cc(ccn1)Br
• Canonical SMILES: NCc1cc(Br)ccn1
• InChI: InChI=1S/C6H7BrN2/c7-5-1-2-9-6(3-5)4-8/h1-3H,4,8H2
• InChIKey: ZIIMDWQEXYZSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromopyridin-2-yl)methanamine
• IUPAC Traditional name: (4-bromopyridin-2-yl)methanamine
• Synonyms: (4-Bromopyridin-2-yl)methanamine

Database IDs

• CAS Number: 865156-50-9
• MDL Number: MFCD07374903
• PubChem SID: 162033997
• PubChem CID: 46907956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9520427
• LogD (pH = 7.4): -0.34204295
• Log P: 0.73156637
• Molar Refractivity: 39.4751 cm^3
• Polarizability: 15.605276 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+%; 98%