2-(pyridin-3-yl)piperazine trihydrochloride

• ChemBase ID: 76325
• Molecular Formular: C9H16Cl3N3
• Molecular Mass: 272.60244
• Monoisotopic Mass: 271.04098057
• SMILES: N1C(c2cccnc2)CNCC1.Cl.Cl.Cl
• Canonical SMILES: C1CNC(CN1)c1cccnc1.Cl.Cl.Cl
• InChI: InChI=1S/C9H13N3.3ClH/c1-2-8(6-10-3-1)9-7-11-4-5-12-9;;;/h1-3,6,9,11-12H,4-5,7H2;3*1H
• InChIKey: KLYREZWOADHWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)piperazine trihydrochloride
• IUPAC Traditional name: 2-(pyridin-3-yl)piperazine trihydrochloride
• Synonyms: 2-(Pyridin-3-yl)piperazine trihydrochloride

Database IDs

• MDL Number: MFCD09702426
• PubChem SID: 162041231
• PubChem CID: 17749805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1578345
• LogD (pH = 7.4): -1.5765318
• Log P: -0.16223907
• Molar Refractivity: 47.5747 cm^3
• Polarizability: 19.125233 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant