4-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}butanoic acid

• ChemBase ID: 19354
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: N1(C(=O)NC2(C1=O)CCCC2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)NC2(C1=O)CCCC2
• InChI: InChI=1S/C11H16N2O4/c14-8(15)4-3-7-13-9(16)11(12-10(13)17)5-1-2-6-11/h1-7H2,(H,12,17)(H,14,15)
• InChIKey: FWUBSDVRUFJATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}butanoic acid
• IUPAC Traditional name: 4-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}butanoic acid
• Synonyms: 4-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)butanoic acid; 4-(2,4-Dioxo-1,3-diaza-spiro[4.4]non-3-yl)-butyric acid

Database IDs

• MDL Number: MFCD06655699
• PubChem SID: 160982661
• PubChem CID: 4962271

CALCULATED PROPERTIES

• Acid pKa: 4.2767015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88642037
• LogD (pH = 7.4): -2.6199055
• Log P: 0.35996187
• Molar Refractivity: 57.9348 cm^3
• Polarizability: 22.60945 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.0080

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%