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

• ChemBase ID: 19084
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: N1(C(=O)NC2(C1=O)CCCC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)NC2(C1=O)CCCC2
• InChI: InChI=1S/C10H14N2O4/c13-7(14)3-6-12-8(15)10(11-9(12)16)4-1-2-5-10/h1-6H2,(H,11,16)(H,13,14)
• InChIKey: MFINOZHKRKAUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655401
• PubChem SID: 160982391
• PubChem CID: 2998413

CALCULATED PROPERTIES

• Acid pKa: 4.176998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.269178
• LogD (pH = 7.4): -2.9777155
• Log P: 0.071300656
• Molar Refractivity: 53.1798 cm^3
• Polarizability: 20.793352 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.521

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%