2,6-dioxopiperidine-4-carboxylic acid

• ChemBase ID: 267121
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: N1C(=O)CC(C(=O)O)CC1=O
• Canonical SMILES: O=C1NC(=O)CC(C1)C(=O)O
• InChI: InChI=1S/C6H7NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h3H,1-2H2,(H,10,11)(H,7,8,9)
• InChIKey: QQGLSDQDZJVJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxopiperidine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dioxopiperidine-4-carboxylic acid
• Synonyms: 2,6-dioxopiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00154712
• PubChem SID: 164323031
• PubChem CID: 237026

CALCULATED PROPERTIES

• Acid pKa: 3.7933095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0348165
• LogD (pH = 7.4): -4.5916176
• Log P: -1.3261584
• Molar Refractivity: 33.1223 cm^3
• Polarizability: 13.091216 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -0.626

Product Information

• Purity: 95%