1-(2-chloro-2-phenylacetyl)-3-ethylurea

• ChemBase ID: 234568
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: N(C(=O)C(c1ccccc1)Cl)C(=O)NCC
• Canonical SMILES: CCNC(=O)NC(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C11H13ClN2O2/c1-2-13-11(16)14-10(15)9(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,13,14,15,16)
• InChIKey: FXGOPOUEIMROAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-2-phenylacetyl)-3-ethylurea
• IUPAC Traditional name: 1-(2-chloro-2-phenylacetyl)-3-ethylurea
• Synonyms: 2-chloro-N-[(ethylamino)carbonyl]-2-phenylacetamide

Database IDs

• CAS Number: 23420-63-5
• MDL Number: MFCD05273654
• PubChem SID: 164290478
• PubChem CID: 3825289

CALCULATED PROPERTIES

• Acid pKa: 10.412703
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6790265
• LogD (pH = 7.4): 1.678615
• Log P: 1.6790317
• Molar Refractivity: 61.4649 cm^3
• Polarizability: 23.815973 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.162

Product Information

• Purity: 95%