2-[2-oxo-5-(propan-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 802636
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(C(=O)O)N1C(=O)CNC(C1)C(C)C
• Canonical SMILES: CC(C1NCC(=O)N(C1)CC(=O)O)C
• InChI: InChI=1S/C9H16N2O3/c1-6(2)7-4-11(5-9(13)14)8(12)3-10-7/h6-7,10H,3-5H2,1-2H3,(H,13,14)
• InChIKey: YJEGEMXXNDYZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-5-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (5-isopropyl-2-oxopiperazin-1-yl)acetic acid
• Synonyms: (5-ISOPROPYL-2-OXO-PIPERAZIN-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 1060808-12-9

CALCULATED PROPERTIES

• Acid pKa: 3.8336515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9170792
• LogD (pH = 7.4): -3.1536996
• Log P: -2.9213476
• Molar Refractivity: 49.9236 cm^3
• Polarizability: 19.891874 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%