5-bromo-4-pentylpyrimidine

• ChemBase ID: 75606
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: n1cncc(c1CCCCC)Br
• Canonical SMILES: CCCCCc1ncncc1Br
• InChI: InChI=1S/C9H13BrN2/c1-2-3-4-5-9-8(10)6-11-7-12-9/h6-7H,2-5H2,1H3
• InChIKey: BOKJNBADLRQINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09800934
• PubChem SID: 162040524
• PubChem CID: 26370008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9840515
• LogD (pH = 7.4): 2.9840994
• Log P: 2.9841
• Molar Refractivity: 53.3665 cm^3
• Polarizability: 20.461205 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant