1-(pyridin-3-yl)piperazine hydrochloride

• ChemBase ID: 288923
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: Cl.N1(c2cccnc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)c1cccnc1.Cl
• InChI: InChI=1S/C9H13N3.ClH/c1-2-9(8-11-3-1)12-6-4-10-5-7-12;/h1-3,8,10H,4-7H2;1H
• InChIKey: CSLOFABHFDQSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pyridin-3-yl)piperazine hydrochloride
• Synonyms: 1-(Pyridin-3-yl)piperazine hydrochloride

Database IDs

• CAS Number: 1010133-97-7
• PubChem SID: 180674454
• PubChem CID: 19420470

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9083526
• LogD (pH = 7.4): -1.1184846
• Log P: 0.3276889
• Molar Refractivity: 49.0851 cm^3
• Polarizability: 18.734676 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%