2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetic acid

• ChemBase ID: 120251
• Molecular Formular: C6H6N2O5
• Molecular Mass: 186.12224
• Monoisotopic Mass: 186.0276713
• SMILES: N1(C(=O)N(C(=O)C1=O)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)N(C(=O)C1=O)C
• InChI: InChI=1S/C6H6N2O5/c1-7-4(11)5(12)8(6(7)13)2-3(9)10/h2H2,1H3,(H,9,10)
• InChIKey: DBEMFGLKJCRBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetic acid
• IUPAC Traditional name: (3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetic acid
• Synonyms: 2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09050747
• PubChem SID: 162214604
• PubChem CID: 15096139

CALCULATED PROPERTIES

• Acid pKa: 3.1928513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5623472
• LogD (pH = 7.4): -4.7250338
• Log P: -1.278342
• Molar Refractivity: 37.3036 cm^3
• Polarizability: 14.47396 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): -0.909

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds