2-methyl-3-[4-(pyridin-2-yl)piperazin-1-yl]propanoic acid dihydrochloride

• ChemBase ID: 24211
• Molecular Formular: C13H21Cl2N3O2
• Molecular Mass: 322.23074
• Monoisotopic Mass: 321.10108229
• SMILES: N1(c2ccccn2)CCN(CC1)CC(C(=O)O)C.Cl.Cl
• Canonical SMILES: CC(C(=O)O)CN1CCN(CC1)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C13H19N3O2.2ClH/c1-11(13(17)18)10-15-6-8-16(9-7-15)12-4-2-3-5-14-12;;/h2-5,11H,6-10H2,1H3,(H,17,18);2*1H
• InChIKey: JTIJSBZGLZAJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[4-(pyridin-2-yl)piperazin-1-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 2-methyl-3-[4-(pyridin-2-yl)piperazin-1-yl]propanoic acid dihydrochloride
• Synonyms: 2-Methyl-3-(4-pyridin-2-yl-piperazin-1-yl)-propionic acid dihydrochloride

Database IDs

• MDL Number: MFCD08541874
• PubChem SID: 160987518
• PubChem CID: 18593175

CALCULATED PROPERTIES

• Acid pKa: 3.2886763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3174727
• LogD (pH = 7.4): -1.1925865
• Log P: -1.1735445
• Molar Refractivity: 70.0518 cm^3
• Polarizability: 26.6187 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false