2-(1-ethyl-3-oxopiperazin-2-yl)acetic acid

• ChemBase ID: 45307
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C1(C(=O)NCCN1CC)CC(=O)O
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C8H14N2O3/c1-2-10-4-3-9-8(13)6(10)5-7(11)12/h6H,2-5H2,1H3,(H,9,13)(H,11,12)
• InChIKey: ABYNBFSWYQFXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-3-oxopiperazin-2-yl)acetic acid
• IUPAC Traditional name: (1-ethyl-3-oxopiperazin-2-yl)acetic acid
• Synonyms: (1-Ethyl-3-oxopiperazin-2-yl)acetic acid; (1-Ethyl-3-oxo-2-piperazinyl)acetic acid

Database IDs

• MDL Number: MFCD08105445
• PubChem SID: 162050070
• PubChem CID: 16044335

CALCULATED PROPERTIES

• Acid pKa: 3.508544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3839796
• LogD (pH = 7.4): -3.699289
• Log P: -3.38745
• Molar Refractivity: 46.1005 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.003

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%