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

• ChemBase ID: 251436
• Molecular Formular: C7H13ClN2O3
• Molecular Mass: 208.64272
• Monoisotopic Mass: 208.06146997
• SMILES: C(=O)(NC(=O)CCl)NC(COC)C
• Canonical SMILES: CC(NC(=O)NC(=O)CCl)COC
• InChI: InChI=1S/C7H13ClN2O3/c1-5(4-13-2)9-7(12)10-6(11)3-8/h5H,3-4H2,1-2H3,(H2,9,10,11,12)
• InChIKey: XXZWMRISCOUUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-3-(1-methoxypropan-2-yl)urea
• IUPAC Traditional name: 1-(2-chloroacetyl)-3-(1-methoxypropan-2-yl)urea
• Synonyms: 1-(2-chloroacetyl)-3-(1-methoxypropan-2-yl)urea

Database IDs

• MDL Number: MFCD11185242
• PubChem SID: 164307346
• PubChem CID: 43089798

CALCULATED PROPERTIES

• Acid pKa: 10.48337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24461062
• LogD (pH = 7.4): -0.24496037
• Log P: -0.24460617
• Molar Refractivity: 47.8207 cm^3
• Polarizability: 18.741354 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%