4-chloro-5-propylpyrimidine

• ChemBase ID: 804470
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: c1(c(ncnc1)Cl)CCC
• Canonical SMILES: CCCc1cncnc1Cl
• InChI: InChI=1S/C7H9ClN2/c1-2-3-6-4-9-5-10-7(6)8/h4-5H,2-3H2,1H3
• InChIKey: XFPJNYIBYZTJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-propylpyrimidine
• IUPAC Traditional name: 4-chloro-5-propylpyrimidine
• Synonyms: 4-CHLORO-5-PROPYLPYRIMIDINE

Database IDs

• CAS Number: 25199-00-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2764869
• LogD (pH = 7.4): 2.2765157
• Log P: 2.276516
• Molar Refractivity: 42.8316 cm^3
• Polarizability: 15.931265 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%