3-(3-oxopiperazin-1-yl)propanoic acid

• ChemBase ID: 802572
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C(=O)(CCN1CC(=O)NCC1)O
• Canonical SMILES: OC(=O)CCN1CCNC(=O)C1
• InChI: InChI=1S/C7H12N2O3/c10-6-5-9(4-2-8-6)3-1-7(11)12/h1-5H2,(H,8,10)(H,11,12)
• InChIKey: MEPQLYCZCYIEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxopiperazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-oxopiperazin-1-yl)propanoic acid
• Synonyms: 3-(3-OXOPIPERAZIN-1-YL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4222596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8781707
• LogD (pH = 7.4): -4.3531713
• Log P: -3.875393
• Molar Refractivity: 41.6066 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%