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

• ChemBase ID: 250282
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: N(C(=O)NCCCC)C(=O)CCl
• Canonical SMILES: CCCCNC(=O)NC(=O)CCl
• InChI: InChI=1S/C7H13ClN2O2/c1-2-3-4-9-7(12)10-6(11)5-8/h2-5H2,1H3,(H2,9,10,11,12)
• InChIKey: FTTAMWLTEVEBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-(2-chloroacetyl)urea
• IUPAC Traditional name: 3-butyl-1-(2-chloroacetyl)urea
• Synonyms: N-[(butylamino)carbonyl]-2-chloroacetamide

Database IDs

• CAS Number: 25679-91-8
• MDL Number: MFCD07343883
• PubChem SID: 164306192
• PubChem CID: 284923

CALCULATED PROPERTIES

• Acid pKa: 10.493116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.70968896
• LogD (pH = 7.4): 0.709347
• Log P: 0.7096933
• Molar Refractivity: 46.232 cm^3
• Polarizability: 17.9796 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.572

Product Information

• Purity: 95%