2-chloro-4-(piperazin-1-yl)pyrimidine

• ChemBase ID: 812344
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: c1c(nc(nc1)Cl)N1CCNCC1
• Canonical SMILES: Clc1nccc(n1)N1CCNCC1
• InChI: InChI=1S/C8H11ClN4/c9-8-11-2-1-7(12-8)13-5-3-10-4-6-13/h1-2,10H,3-6H2
• InChIKey: SFYYCOYORWAGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(piperazin-1-yl)pyrimidine
• Synonyms: 2-CHLORO-4-(PIPERAZIN-1-YL)PYRIMIDINE

Database IDs

• CAS Number: 174728-03-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8217682
• LogD (pH = 7.4): -0.2404971
• Log P: 1.1248589
• Molar Refractivity: 53.7184 cm^3
• Polarizability: 19.863735 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%