N-benzyl-5-bromopyridin-2-amine

• ChemBase ID: 49901
• Molecular Formular: C12H11BrN2
• Molecular Mass: 263.13314
• Monoisotopic Mass: 262.01056036
• SMILES: n1c(NCc2ccccc2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C12H11BrN2/c13-11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,14,15)
• InChIKey: VBEIBTVCMGLBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-bromopyridin-2-amine
• IUPAC Traditional name: N-benzyl-5-bromopyridin-2-amine
• Synonyms: N-Benzyl-5-bromo-2-pyridinamine; N-Benzyl-5-bromopyridin-2-amine

Database IDs

• CAS Number: 280116-83-8
• MDL Number: MFCD04215647
• PubChem SID: 162054664
• PubChem CID: 975998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2395034
• LogD (pH = 7.4): 3.3149757
• Log P: 3.3160348
• Molar Refractivity: 66.6438 cm^3
• Polarizability: 24.714128 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%