2-(2,6-dioxopiperidin-1-yl)acetic acid

• ChemBase ID: 263639
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: N1(C(=O)CCCC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CCCC1=O
• InChI: InChI=1S/C7H9NO4/c9-5-2-1-3-6(10)8(5)4-7(11)12/h1-4H2,(H,11,12)
• InChIKey: NQSJKTIGAIAJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dioxopiperidin-1-yl)acetic acid
• IUPAC Traditional name: (2,6-dioxopiperidin-1-yl)acetic acid
• Synonyms: 2-(2,6-dioxopiperidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD10007769
• PubChem SID: 164319549
• PubChem CID: 21252255

CALCULATED PROPERTIES

• Acid pKa: 3.5662045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7751873
• LogD (pH = 7.4): -4.20178
• Log P: -0.84724355
• Molar Refractivity: 37.8637 cm^3
• Polarizability: 14.890508 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.146

Product Information

• Purity: 95%