3-(2-chloroacetyl)-1-(3,4-diethoxyphenyl)urea

• ChemBase ID: 236706
• Molecular Formular: C13H17ClN2O4
• Molecular Mass: 300.73808
• Monoisotopic Mass: 300.08768471
• SMILES: C(=O)(NC(=O)CCl)Nc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)NC(=O)NC(=O)CCl
• InChI: InChI=1S/C13H17ClN2O4/c1-3-19-10-6-5-9(7-11(10)20-4-2)15-13(18)16-12(17)8-14/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17,18)
• InChIKey: LSNGBGFTCCEKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(3,4-diethoxyphenyl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(3,4-diethoxyphenyl)urea
• Synonyms: 2-chloro-N-{[(3,4-diethoxyphenyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD06345726
• PubChem SID: 164292616
• PubChem CID: 2117392

CALCULATED PROPERTIES

• Acid pKa: 9.925746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.80162
• LogD (pH = 7.4): 1.8003585
• Log P: 1.8016361
• Molar Refractivity: 76.3404 cm^3
• Polarizability: 28.905779 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.059

Product Information

• Purity: 95%