2-(piperazin-1-yl)propanoic acid dihydrate

• ChemBase ID: 88706
• Molecular Formular: C7H18N2O4
• Molecular Mass: 194.22882
• Monoisotopic Mass: 194.12665707
• SMILES: N1CCN(CC1)C(C)C(=O)O.O.O
• Canonical SMILES: CC(C(=O)O)N1CCNCC1.O.O
• InChI: InChI=1S/C7H14N2O2.2H2O/c1-6(7(10)11)9-4-2-8-3-5-9;;/h6,8H,2-5H2,1H3,(H,10,11);2*1H2
• InChIKey: JKLTWHLHHDEGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)propanoic acid dihydrate
• IUPAC Traditional name: 2-(piperazin-1-yl)propanoic acid dihydrate
• Synonyms: 2-(Piperazin-1-yl)propanoic acid dihydrate

Database IDs

• MDL Number: MFCD04116498
• PubChem SID: 162075627
• PubChem CID: 2760440

CALCULATED PROPERTIES

• Acid pKa: 1.8236707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1981995
• LogD (pH = 7.4): -2.9584029
• Log P: -2.9592812
• Molar Refractivity: 41.322 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant