2-[2,4,5-trioxo-3-(prop-2-en-1-yl)imidazolidin-1-yl]acetic acid

• ChemBase ID: 246394
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: N1(C(=O)N(C(=O)C1=O)CC=C)CC(=O)O
• Canonical SMILES: C=CCN1C(=O)N(C(=O)C1=O)CC(=O)O
• InChI: InChI=1S/C8H8N2O5/c1-2-3-9-6(13)7(14)10(8(9)15)4-5(11)12/h2H,1,3-4H2,(H,11,12)
• InChIKey: XABBHYHQTYQXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4,5-trioxo-3-(prop-2-en-1-yl)imidazolidin-1-yl]acetic acid
• IUPAC Traditional name: [2,4,5-trioxo-3-(prop-2-en-1-yl)imidazolidin-1-yl]acetic acid
• Synonyms: (3-allyl-2,4,5-trioxoimidazolidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD06660819
• PubChem SID: 164302304
• PubChem CID: 4961938

CALCULATED PROPERTIES

• Acid pKa: 3.3976402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6369224
• LogD (pH = 7.4): -3.950603
• Log P: -0.54709214
• Molar Refractivity: 46.4663 cm^3
• Polarizability: 17.795742 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%