2-(2,6-dioxopiperidin-4-yl)acetic acid

• ChemBase ID: 800305
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: C(C(=O)O)C1CC(=O)NC(=O)C1
• Canonical SMILES: OC(=O)CC1CC(=O)NC(=O)C1
• InChI: InChI=1S/C7H9NO4/c9-5-1-4(3-7(11)12)2-6(10)8-5/h4H,1-3H2,(H,11,12)(H,8,9,10)
• InChIKey: MLOIZNBOQITCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dioxopiperidin-4-yl)acetic acid
• IUPAC Traditional name: (2,6-dioxopiperidin-4-yl)acetic acid
• Synonyms: (2,6-Dioxo-piperidin-4-yl)-acetic acid

Database IDs

• CAS Number: 6258-28-2

CALCULATED PROPERTIES

• Acid pKa: 3.9981966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6487703
• LogD (pH = 7.4): -4.2976775
• Log P: -1.1375569
• Molar Refractivity: 37.6974 cm^3
• Polarizability: 14.890508 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%