3-(2-chloroacetyl)-1-[2-(cyclohex-1-en-1-yl)ethyl]urea

• ChemBase ID: 236875
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: N(C(=O)NCCC1=CCCCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C11H17ClN2O2/c12-8-10(15)14-11(16)13-7-6-9-4-2-1-3-5-9/h4H,1-3,5-8H2,(H2,13,14,15,16)
• InChIKey: CEIBOXUPJVMSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-[2-(cyclohex-1-en-1-yl)ethyl]urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-[2-(cyclohex-1-en-1-yl)ethyl]urea
• Synonyms: 2-chloro-N-{[(2-cyclohex-1-en-1-ylethyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD06347923
• PubChem SID: 164292785
• PubChem CID: 3767030

CALCULATED PROPERTIES

• Acid pKa: 10.49266
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4611087
• LogD (pH = 7.4): 1.4607663
• Log P: 1.4611131
• Molar Refractivity: 63.6314 cm^3
• Polarizability: 24.316692 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.68

Product Information

• Purity: 95%