2-(chloromethyl)-4-(piperidin-1-yl)pyrimidine

• ChemBase ID: 797111
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1c(nc(nc1)CCl)N1CCCCC1
• Canonical SMILES: ClCc1nccc(n1)N1CCCCC1
• InChI: InChI=1S/C10H14ClN3/c11-8-9-12-5-4-10(13-9)14-6-2-1-3-7-14/h4-5H,1-3,6-8H2
• InChIKey: VYVADFIUIBMSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4-(piperidin-1-yl)pyrimidine
• Synonyms: 2-(ChloroMethyl)-4-(piperidin-1-yl)pyriMidine

Database IDs

• CAS Number: 105950-92-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7305303
• LogD (pH = 7.4): 2.755665
• Log P: 2.7559953
• Molar Refractivity: 58.984 cm^3
• Polarizability: 21.826094 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%