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

• ChemBase ID: 232171
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: N(C(=O)NCC(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCC(C)C
• InChI: InChI=1S/C7H13ClN2O2/c1-5(2)4-9-7(12)10-6(11)3-8/h5H,3-4H2,1-2H3,(H2,9,10,11,12)
• InChIKey: ZJMOFVMEIKWYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-(2-methylpropyl)urea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-(2-methylpropyl)urea
• Synonyms: 1-(2-Chloro-acetyl)-3-isobutyl-urea

Database IDs

• MDL Number: MFCD04606929
• PubChem SID: 164288081
• PubChem CID: 2442211

CALCULATED PROPERTIES

• Acid pKa: 10.492698
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.63009316
• LogD (pH = 7.4): 0.6297508
• Log P: 0.6300975
• Molar Refractivity: 46.1026 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

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%