4-tert-butyl-6-chloropyrimidine

• ChemBase ID: 812618
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1c(ncnc1Cl)C(C)(C)C
• Canonical SMILES: CC(c1ncnc(c1)Cl)(C)C
• InChI: InChI=1S/C8H11ClN2/c1-8(2,3)6-4-7(9)11-5-10-6/h4-5H,1-3H3
• InChIKey: ILJAKOSYYVOLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-6-chloropyrimidine
• IUPAC Traditional name: 4-tert-butyl-6-chloropyrimidine
• Synonyms: 4-TERT-BUTYL-6-CHLOROPYRIMIDINE

Database IDs

• CAS Number: 3435-24-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.804807
• LogD (pH = 7.4): 2.8048632
• Log P: 2.804864
• Molar Refractivity: 46.8823 cm^3
• Polarizability: 17.76466 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%