3-(2-chloroacetyl)-1-(2,3-dimethylcyclohexyl)urea

• ChemBase ID: 234791
• Molecular Formular: C11H19ClN2O2
• Molecular Mass: 246.73376
• Monoisotopic Mass: 246.11350554
• SMILES: C(=O)(NC(=O)CCl)NC1C(C(CCC1)C)C
• Canonical SMILES: CC1C(CCCC1C)NC(=O)NC(=O)CCl
• InChI: InChI=1S/C11H19ClN2O2/c1-7-4-3-5-9(8(7)2)13-11(16)14-10(15)6-12/h7-9H,3-6H2,1-2H3,(H2,13,14,15,16)
• InChIKey: HMBFDDSLYMRBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06340181
• PubChem SID: 164290701
• PubChem CID: 5010280

CALCULATED PROPERTIES

• Acid pKa: 10.48641
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8370523
• LogD (pH = 7.4): 1.8367051
• Log P: 1.8370568
• Molar Refractivity: 62.3928 cm^3
• Polarizability: 24.56554 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 3.054

Product Information

• Purity: 95%