1-(pyridin-2-yl)piperazine hydrochloride

• ChemBase ID: 122058
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: N1(c2ncccc2)CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)c1ccccn1.Cl
• InChI: InChI=1S/C9H13N3.ClH/c1-2-4-11-9(3-1)12-7-5-10-6-8-12;/h1-4,10H,5-8H2;1H
• InChIKey: XQVSONPKJXNWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)piperazine hydrochloride
• IUPAC Traditional name: pyridinylpiperazine hydrochloride
• Synonyms: 1-(pyridin-2-yl)piperazine hydrochloride; 1-(2-Pyridyl)piperazine monohydrochloride

Database IDs

• CAS Number: 129394-11-2
• MDL Number: MFCD01861295
• PubChem SID: 162216411
• PubChem CID: 22097317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0973194
• LogD (pH = 7.4): -0.48023257
• Log P: 0.92214644
• Molar Refractivity: 49.3986 cm^3
• Polarizability: 18.734665 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Salt Data: HCl