5-bromo-4-butylpyrimidine

• ChemBase ID: 75597
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: n1c(c(cnc1)Br)CCCC
• Canonical SMILES: CCCCc1ncncc1Br
• InChI: InChI=1S/C8H11BrN2/c1-2-3-4-8-7(9)5-10-6-11-8/h5-6H,2-4H2,1H3
• InChIKey: LLPITUMEHNOXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-butylpyrimidine
• IUPAC Traditional name: 5-bromo-4-butylpyrimidine
• Synonyms: 5-Bromo-4-butylpyrimidine

Database IDs

• CAS Number: 4595-64-6
• MDL Number: MFCD09800931
• PubChem SID: 162040515
• PubChem CID: 26369995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5394828
• LogD (pH = 7.4): 2.5395308
• Log P: 2.5395315
• Molar Refractivity: 48.7655 cm^3
• Polarizability: 18.645626 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant