5-bromo-N-phenylpyridin-2-amine

• ChemBase ID: 49668
• Molecular Formular: C11H9BrN2
• Molecular Mass: 249.10656
• Monoisotopic Mass: 247.9949103
• SMILES: n1c(Nc2ccccc2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)Nc1ccccc1
• InChI: InChI=1S/C11H9BrN2/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,(H,13,14)
• InChIKey: FRTSINXUXVKBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-phenylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-phenylpyridin-2-amine
• Synonyms: 5-Bromo-N-phenyl-2-pyridinamine

Database IDs

• CAS Number: 54904-03-9
• MDL Number: MFCD12546457
• PubChem SID: 162054431
• PubChem CID: 13314041

CALCULATED PROPERTIES

• Acid pKa: 16.877861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5533414
• LogD (pH = 7.4): 3.5586412
• Log P: 3.5587094
• Molar Refractivity: 60.3236 cm^3
• Polarizability: 22.88665 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