2-(4-ethylpiperazin-1-yl)acetic acid

• ChemBase ID: 17532
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(CCN(CC1)CC)CC(=O)O
• Canonical SMILES: CCN1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C8H16N2O2/c1-2-9-3-5-10(6-4-9)7-8(11)12/h2-7H2,1H3,(H,11,12)
• InChIKey: WUEHSFSWKSCHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-ethylpiperazin-1-yl)acetic acid
• Synonyms: (4-Ethyl-piperazin-1-yl)-acetic acid; (4-ethylpiperazin-1-yl)acetic acid; 2-(4-ethylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 672285-91-5
• MDL Number: MFCD06753039
• PubChem SID: 160980839
• PubChem CID: 3163246

CALCULATED PROPERTIES

• Acid pKa: 1.1195705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.855768
• LogD (pH = 7.4): -2.8574903
• Log P: -2.8507254
• Molar Refractivity: 46.8714 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.879

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%