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

• ChemBase ID: 802597
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C(C(=O)O)N1C(=O)C(NCC1)C
• Canonical SMILES: CC1NCCN(C1=O)CC(=O)O
• InChI: InChI=1S/C7H12N2O3/c1-5-7(12)9(3-2-8-5)4-6(10)11/h5,8H,2-4H2,1H3,(H,10,11)
• InChIKey: KDEJIMILZLCGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (3-methyl-2-oxopiperazin-1-yl)acetic acid
• Synonyms: (3-METHYL-2-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6594756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.645142
• LogD (pH = 7.4): -4.015392
• Log P: -3.6502476
• Molar Refractivity: 41.0031 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%