2-(4-methyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 802562
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)C
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C7H12N2O3/c1-8-2-3-9(4-6(8)10)5-7(11)12/h2-5H2,1H3,(H,11,12)
• InChIKey: ZELKCQNCMNDBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-methyl-3-oxopiperazin-1-yl)acetic acid
• Synonyms: (4-METHYL-3-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.981335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1010509
• LogD (pH = 7.4): -4.430327
• Log P: -2.9375548
• Molar Refractivity: 41.8039 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%