1-(2-chloropropanoyl)-3-ethylurea

• ChemBase ID: 231970
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: N(C(=O)C(Cl)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)NC(=O)C(Cl)C
• InChI: InChI=1S/C6H11ClN2O2/c1-3-8-6(11)9-5(10)4(2)7/h4H,3H2,1-2H3,(H2,8,9,10,11)
• InChIKey: MKAFVVKIXBOGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropropanoyl)-3-ethylurea
• IUPAC Traditional name: 1-(2-chloropropanoyl)-3-ethylurea
• Synonyms: 1-(2-Chloro-propionyl)-3-ethyl-urea

Database IDs

• MDL Number: MFCD03986060
• PubChem SID: 164287880
• PubChem CID: 3774713

CALCULATED PROPERTIES

• Acid pKa: 10.462771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.31136185
• LogD (pH = 7.4): 0.3109951
• Log P: 0.31136653
• Molar Refractivity: 41.6009 cm^3
• Polarizability: 16.165382 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): 1.043

Product Information

• Purity: 95%