1-(4-chlorobutanoyl)-3-methylurea

• ChemBase ID: 264868
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: N(C(=O)NC)C(=O)CCCCl
• Canonical SMILES: CNC(=O)NC(=O)CCCCl
• InChI: InChI=1S/C6H11ClN2O2/c1-8-6(11)9-5(10)3-2-4-7/h2-4H2,1H3,(H2,8,9,10,11)
• InChIKey: IFFNKTCEBMTXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobutanoyl)-3-methylurea
• IUPAC Traditional name: 1-(4-chlorobutanoyl)-3-methylurea
• Synonyms: 1-(4-chlorobutanoyl)-3-methylurea

Database IDs

• MDL Number: MFCD14705659
• PubChem SID: 164320778
• PubChem CID: 47002310

CALCULATED PROPERTIES

• Acid pKa: 11.504875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.088532165
• LogD (pH = 7.4): -0.08856546
• Log P: -0.08853174
• Molar Refractivity: 41.8128 cm^3
• Polarizability: 16.161913 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.293

Product Information

• Purity: 95%