2-(benzylamino)-5-bromopyridine-3-carbonitrile

• ChemBase ID: 797150
• Molecular Formular: C13H10BrN3
• Molecular Mass: 288.1426
• Monoisotopic Mass: 287.00580934
• SMILES: c1c(c(ncc1Br)NCc1ccccc1)C#N
• Canonical SMILES: N#Cc1cc(Br)cnc1NCc1ccccc1
• InChI: InChI=1S/C13H10BrN3/c14-12-6-11(7-15)13(17-9-12)16-8-10-4-2-1-3-5-10/h1-6,9H,8H2,(H,16,17)
• InChIKey: GXLAJBBWAVJRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-5-bromopyridine-3-carbonitrile
• IUPAC Traditional name: 2-(benzylamino)-5-bromopyridine-3-carbonitrile
• Synonyms: 2-(BenzylaMino)-5-broMonicotinonitrile

Database IDs

• CAS Number: 1346534-91-5

CALCULATED PROPERTIES

• Acid pKa: 16.905527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1721098
• LogD (pH = 7.4): 3.1721308
• Log P: 3.172131
• Molar Refractivity: 72.3654 cm^3
• Polarizability: 26.574892 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%