1-(2-chloropyridin-4-yl)piperazine hydrochloride

• ChemBase ID: 811192
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: Cl.C1CN(CCN1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)N1CCNCC1.Cl
• InChI: InChI=1S/C9H12ClN3.ClH/c10-9-7-8(1-2-12-9)13-5-3-11-4-6-13;/h1-2,7,11H,3-6H2;1H
• InChIKey: XIMXYBPBZAKJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-4-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-chloropyridin-4-yl)piperazine hydrochloride
• Synonyms: 4-(2-CHLORO-PYRIDIN-4-YL)-PIPERAZINE HCL

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8971838
• LogD (pH = 7.4): -0.29826564
• Log P: 1.1519108
• Molar Refractivity: 54.9512 cm^3
• Polarizability: 20.662727 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%