2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetic acid

• ChemBase ID: 113936
• Molecular Formular: C8H14N2O4
• Molecular Mass: 202.20776
• Monoisotopic Mass: 202.09535694
• SMILES: C(=O)(N1CCN(CC1)CCO)C(=O)O
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C(=O)O
• InChI: InChI=1S/C8H14N2O4/c11-6-5-9-1-3-10(4-2-9)7(12)8(13)14/h11H,1-6H2,(H,13,14)
• InChIKey: ABBUFXWJBRTBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetic acid
• IUPAC Traditional name: [4-(2-hydroxyethyl)piperazin-1-yl](oxo)acetic acid
• Synonyms: [4-(2-Hydroxyethyl)piperazin-1-yl](oxo)acetic acid

Database IDs

• MDL Number: MFCD04116815
• PubChem SID: 162098826
• PubChem CID: 2051421

CALCULATED PROPERTIES

• Acid pKa: 2.6641734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1932445
• LogD (pH = 7.4): -4.729568
• Log P: -4.17693
• Molar Refractivity: 48.3966 cm^3
• Polarizability: 18.755001 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.05

Product Information

• Purity: 95+%