1-(6-chloropyridin-2-yl)piperazine hydrochloride

• ChemBase ID: 260286
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1c(N2CCNCC2)cccc1Cl.Cl
• Canonical SMILES: Clc1cccc(n1)N1CCNCC1.Cl
• InChI: InChI=1S/C9H12ClN3.ClH/c10-8-2-1-3-9(12-8)13-6-4-11-5-7-13;/h1-3,11H,4-7H2;1H
• InChIKey: RUGNATCZWBPRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-2-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(6-chloropyridin-2-yl)piperazine hydrochloride
• Synonyms: 1-(6-chloropyridin-2-yl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD01756065
• PubChem SID: 164316196
• PubChem CID: 3024498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.212981
• LogD (pH = 7.4): 0.35545158
• Log P: 1.7463683
• Molar Refractivity: 55.2647 cm^3
• Polarizability: 20.666702 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 0.931

Product Information

• Purity: 95%