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

• ChemBase ID: 24643
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: C1(=O)C(CC(=O)O)NCCN1
• Canonical SMILES: OC(=O)CC1NCCNC1=O
• InChI: InChI=1S/C6H10N2O3/c9-5(10)3-4-6(11)8-2-1-7-4/h4,7H,1-3H2,(H,8,11)(H,9,10)
• InChIKey: DXJIRWKIYQMFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 405214-33-7
• MDL Number: MFCD04226363
• PubChem SID: 160987950
• PubChem CID: 4777784

CALCULATED PROPERTIES

• Acid pKa: 3.373069
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9417078
• LogD (pH = 7.4): -4.3563423
• Log P: -3.9405606
• Molar Refractivity: 36.0572 cm^3
• Polarizability: 14.432061 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.612

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%