5-bromo-3-methyl-N-(2-methylphenyl)pyridin-2-amine

• ChemBase ID: 49823
• Molecular Formular: C13H13BrN2
• Molecular Mass: 277.15972
• Monoisotopic Mass: 276.02621043
• SMILES: c1(Nc2c(C)cccc2)ncc(cc1C)Br
• Canonical SMILES: Brc1cnc(c(c1)C)Nc1ccccc1C
• InChI: InChI=1S/C13H13BrN2/c1-9-5-3-4-6-12(9)16-13-10(2)7-11(14)8-15-13/h3-8H,1-2H3,(H,15,16)
• InChIKey: UILNQUQBCUPZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-N-(2-methylphenyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-methyl-N-(2-methylphenyl)pyridin-2-amine
• Synonyms: 5-Bromo-3-methyl-N-(2-methylphenyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562705
• PubChem SID: 162054586
• PubChem CID: 53410205

CALCULATED PROPERTIES

• Acid pKa: 17.495014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5701623
• LogD (pH = 7.4): 4.585355
• Log P: 4.585552
• Molar Refractivity: 70.406 cm^3
• Polarizability: 26.3971 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