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

• ChemBase ID: 234792
• Molecular Formular: C10H17ClN2O2
• Molecular Mass: 232.70718
• Monoisotopic Mass: 232.09785547
• SMILES: C(=O)(NC(=O)CCl)NC1C(C)CCCC1
• Canonical SMILES: ClCC(=O)NC(=O)NC1CCCCC1C
• InChI: InChI=1S/C10H17ClN2O2/c1-7-4-2-3-5-8(7)12-10(15)13-9(14)6-11/h7-8H,2-6H2,1H3,(H2,12,13,14,15)
• InChIKey: RZMQRXRWKFLFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(2-methylcyclohexyl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(2-methylcyclohexyl)urea
• Synonyms: 2-chloro-N-{[(2-methylcyclohexyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD06340084
• PubChem SID: 164290702
• PubChem CID: 5010281

CALCULATED PROPERTIES

• Acid pKa: 10.4864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5500332
• LogD (pH = 7.4): 1.549686
• Log P: 1.5500376
• Molar Refractivity: 57.8442 cm^3
• Polarizability: 22.739033 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%