6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxylic acid

• ChemBase ID: 241018
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: C12(C(=O)NC(=O)N1)CC(C2)C(=O)O
• Canonical SMILES: O=C1NC(=O)C2(N1)CC(C2)C(=O)O
• InChI: InChI=1S/C7H8N2O4/c10-4(11)3-1-7(2-3)5(12)8-6(13)9-7/h3H,1-2H2,(H,10,11)(H2,8,9,12,13)
• InChIKey: VAXRLMKVUWPROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxylic acid
• IUPAC Traditional name: 6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxylic acid
• Synonyms: 6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxylic acid

Database IDs

• MDL Number: MFCD20644543
• PubChem SID: 164296928
• PubChem CID: 14728567

CALCULATED PROPERTIES

• Acid pKa: 3.8204916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.771611
• LogD (pH = 7.4): -4.3427796
• Log P: -1.0891956
• Molar Refractivity: 39.138 cm^3
• Polarizability: 15.376004 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -2.335

Product Information

• Purity: 95%