2-{2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-1'-yl}acetic acid

• ChemBase ID: 238405
• Molecular Formular: C13H12N2O5
• Molecular Mass: 276.24478
• Monoisotopic Mass: 276.07462149
• SMILES: N1(C(=O)C2(NC1=O)c1c(OCC2)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC2(C1=O)CCOc1c2cccc1
• InChI: InChI=1S/C13H12N2O5/c16-10(17)7-15-11(18)13(14-12(15)19)5-6-20-9-4-2-1-3-8(9)13/h1-4H,5-7H2,(H,14,19)(H,16,17)
• InChIKey: RQYMWYINDFFWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655150
• PubChem SID: 164294315
• PubChem CID: 3761688

CALCULATED PROPERTIES

• Acid pKa: 3.4030068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.090113
• LogD (pH = 7.4): -3.407893
• Log P: -0.0054102275
• Molar Refractivity: 65.7096 cm^3
• Polarizability: 25.52059 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.89

Product Information

• Purity: 95%