1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid

• ChemBase ID: 139155
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: c1ccc(cc1)CN1C(C(N(C1=O)Cc1ccccc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1C(C(=O)O)N(C(=O)N1Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O5/c22-17(23)15-16(18(24)25)21(12-14-9-5-2-6-10-14)19(26)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,22,23)(H,24,25)
• InChIKey: QSMUFXXTSUEZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid
• IUPAC Traditional name: 1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid
• Synonyms: 2-Oxo-1,3-bis(phenylmethyl)-4,5-imidazolidinedicarboxylic acid; 1,3-Bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid; 1,3-bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid; 1,3-二苄基咪唑-2-酮-4,5-二羧酸

Database IDs

• CAS Number: 59564-78-2
• EC Number: 261-806-8
• MDL Number: MFCD06798134
• PubChem SID: 24883770; 162233403
• PubChem CID: 101078

CALCULATED PROPERTIES

• Acid pKa: 3.4388192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20228782
• LogD (pH = 7.4): -3.1788533
• Log P: 2.188171
• Molar Refractivity: 91.6454 cm^3
• Polarizability: 35.50187 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H18N2O5

DETAILS

Sigma Aldrich - 650730

Packaging
1 g in glass bottle