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

• ChemBase ID: 21537
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C1(=O)C(CC(=O)OC)NCCN1
• Canonical SMILES: COC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C7H12N2O3/c1-12-6(10)4-5-7(11)9-3-2-8-5/h5,8H,2-4H2,1H3,(H,9,11)
• InChIKey: IPEHBEGTVNYMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(3-oxopiperazin-2-yl)acetate
• Synonyms: methyl (3-oxopiperazin-2-yl)acetate; methyl 2-(3-oxopiperazin-2-yl)acetate; Methyl 2-(3-oxo-2-piperazinyl)acetate; (3-Oxo-piperazin-2-yl)-acetic acid methyl ester

Database IDs

• CAS Number: 33422-35-4; 89852-17-5
• MDL Number: MFCD03011617
• PubChem SID: 160984844
• PubChem CID: 2998378

CALCULATED PROPERTIES

• Acid pKa: 13.966576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0968158
• LogD (pH = 7.4): -1.4182936
• Log P: -1.3968402
• Molar Refractivity: 40.8263 cm^3
• Polarizability: 16.48347 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.348
• Hydrophobicity(logP): -0.488

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%