N-benzyl-4-bromopyridin-2-amine

• ChemBase ID: 290609
• Molecular Formular: C12H11BrN2
• Molecular Mass: 263.13314
• Monoisotopic Mass: 262.01056036
• SMILES: Brc1cc(NCc2ccccc2)ncc1
• Canonical SMILES: Brc1ccnc(c1)NCc1ccccc1
• InChI: InChI=1S/C12H11BrN2/c13-11-6-7-14-12(8-11)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)
• InChIKey: FLEGLLHKFHOOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-bromopyridin-2-amine
• IUPAC Traditional name: N-benzyl-4-bromopyridin-2-amine
• Synonyms: N-Benzyl-4-bromopyridin-2-amine

Database IDs

• CAS Number: 1209457-90-8
• PubChem SID: 180676140
• PubChem CID: 53217438

CALCULATED PROPERTIES

• Acid pKa: 19.695395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0477948
• LogD (pH = 7.4): 3.3112535
• Log P: 3.3160348
• Molar Refractivity: 66.6438 cm^3
• Polarizability: 24.709875 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%