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

• ChemBase ID: 234490
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: C(=O)(NC(=O)CCl)NC(CC)C
• Canonical SMILES: CCC(NC(=O)NC(=O)CCl)C
• InChI: InChI=1S/C7H13ClN2O2/c1-3-5(2)9-7(12)10-6(11)4-8/h5H,3-4H2,1-2H3,(H2,9,10,11,12)
• InChIKey: YLEREBXHZUPCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273569
• PubChem SID: 164290400
• PubChem CID: 3800568

CALCULATED PROPERTIES

• Acid pKa: 10.48724
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6816953
• LogD (pH = 7.4): 0.6813486
• Log P: 0.6816997
• Molar Refractivity: 46.0498 cm^3
• Polarizability: 17.9796 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%