2-(5-methyl-2-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 802630
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C(C(=O)O)N1C(=O)CNC(C1)C
• Canonical SMILES: CC1CN(CC(=O)O)C(=O)CN1
• InChI: InChI=1S/C7H12N2O3/c1-5-3-9(4-7(11)12)6(10)2-8-5/h5,8H,2-4H2,1H3,(H,11,12)
• InChIKey: WFYVQGHDLOKAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (5-methyl-2-oxopiperazin-1-yl)acetic acid
• Synonyms: (5-METHYL-2-OXO-PIPERAZIN-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 1060808-08-3

CALCULATED PROPERTIES

• Acid pKa: 3.659472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7967255
• LogD (pH = 7.4): -4.171518
• Log P: -3.801711
• Molar Refractivity: 40.928 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%