5-bromo-2-tert-butylpyrimidine

• ChemBase ID: 815999
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: c1(cnc(nc1)C(C)(C)C)Br
• Canonical SMILES: CC(c1ncc(cn1)Br)(C)C
• InChI: InChI=1S/C8H11BrN2/c1-8(2,3)7-10-4-6(9)5-11-7/h4-5H,1-3H3
• InChIKey: FAAQGONYZKWBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-tert-butylpyrimidine
• IUPAC Traditional name: 5-bromo-2-tert-butylpyrimidine
• Synonyms: 5-BROMO-2-TERT-BUTYLPYRIMIDINE

Database IDs

• CAS Number: 85929-94-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.101996
• LogD (pH = 7.4): 3.1020138
• Log P: 3.102014
• Molar Refractivity: 48.6719 cm^3
• Polarizability: 18.645325 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%