5-bromo-4-propylpyrimidine

• ChemBase ID: 75593
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: n1cncc(c1CCC)Br
• Canonical SMILES: CCCc1ncncc1Br
• InChI: InChI=1S/C7H9BrN2/c1-2-3-7-6(8)4-9-5-10-7/h4-5H,2-3H2,1H3
• InChIKey: CTQOACFKRRAZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09800929
• PubChem SID: 162040511
• PubChem CID: 26369987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0949137
• LogD (pH = 7.4): 2.0949621
• Log P: 2.0949628
• Molar Refractivity: 44.1645 cm^3
• Polarizability: 16.835089 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant