N-benzyl-5-bromopyrimidin-2-amine

• ChemBase ID: 816125
• Molecular Formular: C11H10BrN3
• Molecular Mass: 264.1212
• Monoisotopic Mass: 263.00580934
• SMILES: c1(cnc(nc1)NCc1ccccc1)Br
• Canonical SMILES: Brc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C11H10BrN3/c12-10-7-14-11(15-8-10)13-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,15)
• InChIKey: SEJMYSXXRMYOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-bromopyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-bromopyrimidin-2-amine
• Synonyms: N-BENZYL-5-BROMOPYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 38373-55-6

CALCULATED PROPERTIES

• Acid pKa: 14.543028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6942432
• LogD (pH = 7.4): 2.6945217
• Log P: 2.6945252
• Molar Refractivity: 65.0975 cm^3
• Polarizability: 23.878487 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%