4-bromo-N-(pyridin-2-ylmethyl)aniline

• ChemBase ID: 261052
• Molecular Formular: C12H11BrN2
• Molecular Mass: 263.13314
• Monoisotopic Mass: 262.01056036
• SMILES: n1c(CNc2ccc(Br)cc2)cccc1
• Canonical SMILES: Brc1ccc(cc1)NCc1ccccn1
• InChI: InChI=1S/C12H11BrN2/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12/h1-8,15H,9H2
• InChIKey: VEBGCBOKYDSVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(pyridin-2-ylmethyl)aniline
• IUPAC Traditional name: 4-bromo-N-(pyridin-2-ylmethyl)aniline
• Synonyms: 4-bromo-N-(pyridin-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD01129734
• PubChem SID: 164316962
• PubChem CID: 743689

CALCULATED PROPERTIES

• Acid pKa: 19.658482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.784889
• LogD (pH = 7.4): 2.8028154
• Log P: 2.803049
• Molar Refractivity: 65.8081 cm^3
• Polarizability: 24.709772 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.757

Product Information

• Purity: 95%