2,4-dichloro-6-(piperidin-1-yl)pyrimidine

• ChemBase ID: 797610
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: c1c(nc(nc1N1CCCCC1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)nc(c1)N1CCCCC1
• InChI: InChI=1S/C9H11Cl2N3/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2
• InChIKey: CASRJOHSHYGIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-(piperidin-1-yl)pyrimidine
• Synonyms: 2,4-Dichloro-6-(piperidin-1-yl)pyriMidine

Database IDs

• CAS Number: 213201-98-0

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.335375
• Log P: 3.335375
• Molar Refractivity: 60.9711 cm^3
• Polarizability: 22.158342 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.335373

PROPERTIES

Product Information

• Purity: 97%