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

• ChemBase ID: 797158
• Molecular Formular: C8H12Cl2N4
• Molecular Mass: 235.11368
• Monoisotopic Mass: 234.04390176
• SMILES: Cl.c1c(nc(nc1)N1CCNCC1)Cl
• Canonical SMILES: Clc1ccnc(n1)N1CCNCC1.Cl
• InChI: InChI=1S/C8H11ClN4.ClH/c9-7-1-2-11-8(12-7)13-5-3-10-4-6-13;/h1-2,10H,3-6H2;1H
• InChIKey: VBVIHVWFUKMIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(piperazin-1-yl)pyrimidine hydrochloride
• IUPAC Traditional name: 4-chloro-2-(piperazin-1-yl)pyrimidine hydrochloride
• Synonyms: 4-Chloro-2-(piperazin-1-yl)pyriMidine hydrochloride

Database IDs

• CAS Number: 634469-41-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7837777
• LogD (pH = 7.4): -0.17167878
• Log P: 1.1248589
• Molar Refractivity: 53.7184 cm^3
• Polarizability: 19.807247 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%