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

• ChemBase ID: 117769
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: N1(CC(=O)NCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCNC(=O)C1
• InChI: InChI=1S/C6H10N2O3/c9-5-3-8(2-1-7-5)4-6(10)11/h1-4H2,(H,7,9)(H,10,11)
• InChIKey: FDDVFMDIVCWGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (3-oxopiperazin-1-yl)acetic acid
• Synonyms: (3-Oxopiperazin-1-yl)acetic acid; (3-oxopiperazin-1-yl)acetic acid; (3-oxopiperazin-1-yl)acetic acid hydrochloride; 2-(3-oxopiperazin-1-yl)acetic acid; (3-OXO-1-PIPERAZINYL)ACETIC ACID

Database IDs

• CAS Number: 25629-32-7
• MDL Number: MFCD16660427; MFCD06653413
• PubChem SID: 162102561
• PubChem CID: 4715305

CALCULATED PROPERTIES

• Acid pKa: 2.8302906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3950613
• LogD (pH = 7.4): -4.723703
• Log P: -3.1972675
• Molar Refractivity: 36.9072 cm^3
• Polarizability: 14.432061 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.553

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H10N2O3

DETAILS

Sigma Aldrich - CBR00238

Other Notes
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Legal Information
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