methyl 2-(3-oxopiperazin-1-yl)acetate

• ChemBase ID: 63999
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: N1(CC(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCNC(=O)C1
• InChI: InChI=1S/C7H12N2O3/c1-12-7(11)5-9-3-2-8-6(10)4-9/h2-5H2,1H3,(H,8,10)
• InChIKey: PUOQMDOAXJSKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxopiperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-oxopiperazin-1-yl)acetate
• Synonyms: Methyl 2-(3-oxopiperazin-1-yl)acetate

Database IDs

• CAS Number: 1039843-84-9
• MDL Number: MFCD11176417
• PubChem SID: 162029738
• PubChem CID: 28837669

CALCULATED PROPERTIES

• Acid pKa: 14.027904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4827969
• LogD (pH = 7.4): -1.4630196
• Log P: -1.4627614
• Molar Refractivity: 41.6763 cm^3
• Polarizability: 16.48347 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%