1-benzyl-3-(2-cyanoacetyl)urea

• ChemBase ID: 161470
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1cccc(c1)CNC(=O)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C11H11N3O2/c12-7-6-10(15)14-11(16)13-8-9-4-2-1-3-5-9/h1-5H,6,8H2,(H2,13,14,15,16)
• InChIKey: FUVJSFKTZYVBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-cyanoacetyl)urea
• IUPAC Traditional name: 1-benzyl-3-(2-cyanoacetyl)urea
• Synonyms: 2-Cyano-N-[[(phenylmethyl)amino]carbonyl]acetamide; 1-Benzyl-3-cyanoacetyl Urea

Database IDs

• CAS Number: 126245-46-3
• PubChem SID: 162255605
• PubChem CID: 3435371

CALCULATED PROPERTIES

• Acid pKa: 7.2446184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.515377
• LogD (pH = 7.4): 0.13936175
• Log P: 0.5231009
• Molar Refractivity: 57.5412 cm^3
• Polarizability: 21.823408 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 171-174°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B233750

Intermediate in the preparation of anticonvulsants

REFERENCES

• Librowski, T., et al.: Eur. J. Pharmacol., 559, 138 (2007)