1-(2-chloroacetyl)-3-(propan-2-yl)urea

• ChemBase ID: 230873
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: C(=O)(NC(=O)CCl)NC(C)C
• Canonical SMILES: ClCC(=O)NC(=O)NC(C)C
• InChI: InChI=1S/C6H11ClN2O2/c1-4(2)8-6(11)9-5(10)3-7/h4H,3H2,1-2H3,(H2,8,9,10,11)
• InChIKey: VNNSRORYYYMSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-isopropylurea
• Synonyms: 1-(2-Chloro-acetyl)-3-isopropyl-urea

Database IDs

• CAS Number: 7248-86-4
• MDL Number: MFCD03950742
• PubChem SID: 164286783
• PubChem CID: 233831

CALCULATED PROPERTIES

• Acid pKa: 10.487602
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.15917288
• LogD (pH = 7.4): 0.15882653
• Log P: 0.1591773
• Molar Refractivity: 41.5258 cm^3
• Polarizability: 16.164495 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%