5-tert-butyl-2-(chloromethyl)pyrimidine

• ChemBase ID: 803879
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1(cnc(nc1)CCl)C(C)(C)C
• Canonical SMILES: ClCc1ncc(cn1)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2/c1-9(2,3)7-5-11-8(4-10)12-6-7/h5-6H,4H2,1-3H3
• InChIKey: RQEVRAMVCCKYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-(chloromethyl)pyrimidine
• IUPAC Traditional name: 5-tert-butyl-2-(chloromethyl)pyrimidine
• Synonyms: 5-TERT-BUTYL-2-(CHLOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• Molar Refractivity: 50.7658 cm^3
• Polarizability: 19.487791 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7210605
• LogD (pH = 7.4): 2.7210636
• Log P: 2.7210636

PROPERTIES

Product Information

• Purity: 98%