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

• ChemBase ID: 803890
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1c(nc(nc1)CCl)C(C)(C)C
• Canonical SMILES: ClCc1nccc(n1)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2/c1-9(2,3)7-4-5-11-8(6-10)12-7/h4-5H,6H2,1-3H3
• InChIKey: JGEOXTGHDDVJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-(chloromethyl)pyrimidine
• IUPAC Traditional name: 4-tert-butyl-2-(chloromethyl)pyrimidine
• Synonyms: 4-TERT-BUTYL-2-(CHLOROMETHYL)PYRIMIDINE

Database IDs

• CAS Number: 859162-68-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1081562
• LogD (pH = 7.4): 3.1081765
• Log P: 3.1081767
• Molar Refractivity: 50.3938 cm^3
• Polarizability: 19.48664 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%