3-(2-chloroacetyl)-1-cyclohexylurea

• ChemBase ID: 231636
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: C(=O)(NC(=O)CCl)NC1CCCCC1
• Canonical SMILES: ClCC(=O)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C9H15ClN2O2/c10-6-8(13)12-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H2,11,12,13,14)
• InChIKey: AJYLCYFEYRUYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-cyclohexylurea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-cyclohexylurea
• Synonyms: 1-(2-Chloro-acetyl)-3-cyclohexyl-urea; 2-Chloro-N-(cyclohexylcarbamoyl)acetamide

Database IDs

• CAS Number: 16467-50-8
• MDL Number: MFCD03976170
• PubChem SID: 164287546
• PubChem CID: 2424051

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.1850604
• LogD (pH = 7.4): 1.1847135
• Log P: 1.1850648
• Molar Refractivity: 53.3726 cm^3
• Polarizability: 20.915358 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.486799
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 102 - 105°C
• Hydrophobicity(logP): 2.016

Product Information

• Purity: 95%; 95+%