5-chloro-2-(piperazin-1-yl)pyrimidine

• ChemBase ID: 803655
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: c1(cnc(nc1)N1CCNCC1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCNCC1
• InChI: InChI=1S/C8H11ClN4/c9-7-5-11-8(12-6-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2
• InChIKey: CNHDTJAPQFANKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-chloro-2-(piperazin-1-yl)pyrimidine
• Synonyms: 5-CHLORO-2-(PIPERAZIN-1-YL)PYRIMIDINE

Database IDs

• CAS Number: 59215-40-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.008958
• LogD (pH = 7.4): -0.4007165
• Log P: 0.9046817
• Molar Refractivity: 52.6571 cm^3
• Polarizability: 19.761148 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%