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

• ChemBase ID: 49850
• Molecular Formular: C12H11BrN2
• Molecular Mass: 263.13314
• Monoisotopic Mass: 262.01056036
• SMILES: n1c(Nc2cc(ccc2)C)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)Nc1cccc(c1)C
• InChI: InChI=1S/C12H11BrN2/c1-9-3-2-4-11(7-9)15-12-6-5-10(13)8-14-12/h2-8H,1H3,(H,14,15)
• InChIKey: ZCJOIAUDKSMFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562722
• PubChem SID: 162054613
• PubChem CID: 53410723

CALCULATED PROPERTIES

• Acid pKa: 16.95726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.06677
• LogD (pH = 7.4): 4.072063
• Log P: 4.0721307
• Molar Refractivity: 65.3648 cm^3
• Polarizability: 24.640665 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