5-bromo-4-methyl-N-phenylpyridin-2-amine

• ChemBase ID: 49659
• Molecular Formular: C12H11BrN2
• Molecular Mass: 263.13314
• Monoisotopic Mass: 262.01056036
• SMILES: c1(ncc(c(c1)C)Br)Nc1ccccc1
• Canonical SMILES: Brc1cnc(cc1C)Nc1ccccc1
• InChI: InChI=1S/C12H11BrN2/c1-9-7-12(14-8-11(9)13)15-10-5-3-2-4-6-10/h2-8H,1H3,(H,14,15)
• InChIKey: PVVULYIUQLVRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-N-phenylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-4-methyl-N-phenylpyridin-2-amine
• Synonyms: N-(5-Bromo-4-methyl-2-pyridinyl)-N-phenylamine

Database IDs

• MDL Number: MFCD13562604
• PubChem SID: 162054422
• PubChem CID: 53410751

CALCULATED PROPERTIES

• Acid pKa: 16.967846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.02789
• LogD (pH = 7.4): 4.0715427
• Log P: 4.0721307
• Molar Refractivity: 65.3648 cm^3
• Polarizability: 24.64101 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false