2-[4-(pyridin-2-yl)piperazin-1-yl]acetic acid dihydrochloride

• ChemBase ID: 277038
• Molecular Formular: C11H17Cl2N3O2
• Molecular Mass: 294.17758
• Monoisotopic Mass: 293.06978216
• SMILES: N1(c2ncccc2)CCN(CC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CN1CCN(CC1)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c15-11(16)9-13-5-7-14(8-6-13)10-3-1-2-4-12-10;;/h1-4H,5-9H2,(H,15,16);2*1H
• InChIKey: JUBRCCIWIXQDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-2-yl)piperazin-1-yl]acetic acid dihydrochloride
• IUPAC Traditional name: [4-(pyridin-2-yl)piperazin-1-yl]acetic acid dihydrochloride
• Synonyms: 2-[4-(pyridin-2-yl)piperazin-1-yl]acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD19686296
• PubChem SID: 164332948
• PubChem CID: 54594462

CALCULATED PROPERTIES

• Acid pKa: 1.3435584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.247167
• LogD (pH = 7.4): -1.974474
• Log P: -1.9597222
• Molar Refractivity: 60.7779 cm^3
• Polarizability: 22.94662 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): -0.925

Product Information

• Purity: 95%