2-{2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalene]-1-yl}acetic acid

• ChemBase ID: 246610
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: N1(C(=O)NC2(C1=O)c1c(CCC2)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC2(C1=O)CCCc1c2cccc1
• InChI: InChI=1S/C14H14N2O4/c17-11(18)8-16-12(19)14(15-13(16)20)7-3-5-9-4-1-2-6-10(9)14/h1-2,4,6H,3,5,7-8H2,(H,15,20)(H,17,18)
• InChIKey: LXXBNJDKFZOGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalene]-1-yl}acetic acid
• IUPAC Traditional name: 2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalene]-1-ylacetic acid
• Synonyms: (2,5-dioxo-3',4'-dihydro-1H,2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetic acid

Database IDs

• MDL Number: MFCD06655330
• PubChem SID: 164302520
• PubChem CID: 4961958

CALCULATED PROPERTIES

• Acid pKa: 3.752393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55533546
• LogD (pH = 7.4): -2.0908773
• Log P: 1.192852
• Molar Refractivity: 68.8616 cm^3
• Polarizability: 26.53811 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.219

Product Information

• Purity: 95%