5-bromo-2-ethylpyrimidine

• ChemBase ID: 69147
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: c1(ncc(cn1)Br)CC
• Canonical SMILES: CCc1ncc(cn1)Br
• InChI: InChI=1S/C6H7BrN2/c1-2-6-8-3-5(7)4-9-6/h3-4H,2H2,1H3
• InChIKey: SQOJDBHJUUGQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethylpyrimidine
• IUPAC Traditional name: 5-bromo-2-ethylpyrimidine
• Synonyms: 5-Bromo-2-ethylpyrimidine

Database IDs

• CAS Number: 873331-73-8
• MDL Number: MFCD14707237
• PubChem SID: 162034876
• PubChem CID: 25150069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9753978
• LogD (pH = 7.4): 1.9754379
• Log P: 1.9754384
• Molar Refractivity: 39.5964 cm^3
• Polarizability: 15.031334 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%