5-bromo-N-phenylpyrimidin-2-amine

• ChemBase ID: 812597
• Molecular Formular: C10H8BrN3
• Molecular Mass: 250.09462
• Monoisotopic Mass: 248.99015927
• SMILES: c1(cnc(nc1)Nc1ccccc1)Br
• Canonical SMILES: Brc1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C10H8BrN3/c11-8-6-12-10(13-7-8)14-9-4-2-1-3-5-9/h1-7H,(H,12,13,14)
• InChIKey: GQNKPOBYNQYDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N-phenylpyrimidin-2-amine
• Synonyms: 5-BROMO-N-PHENYLPYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 886365-88-4

CALCULATED PROPERTIES

• Acid pKa: 13.280868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.937181
• LogD (pH = 7.4): 2.937199
• Log P: 2.9371998
• Molar Refractivity: 58.7773 cm^3
• Polarizability: 22.057148 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%