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

• ChemBase ID: 233417
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: N(C(=O)NCc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C10H11ClN2O2/c11-6-9(14)13-10(15)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,13,14,15)
• InChIKey: DXDRCKQAPGXXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-chloroacetyl)urea
• IUPAC Traditional name: 1-benzyl-3-(2-chloroacetyl)urea
• Synonyms: N-[(benzylamino)carbonyl]-2-chloroacetamide

Database IDs

• CAS Number: 59272-24-1
• MDL Number: MFCD02997420
• PubChem SID: 164289327
• PubChem CID: 929384

CALCULATED PROPERTIES

• Acid pKa: 10.484509
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.110263
• LogD (pH = 7.4): 1.1099142
• Log P: 1.1102674
• Molar Refractivity: 56.971 cm^3
• Polarizability: 21.986069 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%