3-(2-chloroacetyl)-1-(4-methoxyphenyl)urea

• ChemBase ID: 249302
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: C(=O)(NC(=O)CCl)Nc1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C10H11ClN2O3/c1-16-8-4-2-7(3-5-8)12-10(15)13-9(14)6-11/h2-5H,6H2,1H3,(H2,12,13,14,15)
• InChIKey: ODWKXORLQVYKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13558-78-6
• MDL Number: MFCD06655690
• PubChem SID: 164305212
• PubChem CID: 4962262

CALCULATED PROPERTIES

• Acid pKa: 9.926399
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2456754
• LogD (pH = 7.4): 1.2444158
• Log P: 1.2456915
• Molar Refractivity: 60.38 cm^3
• Polarizability: 22.703438 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.317

Product Information

• Purity: 95%