N-{[4-(carbamoylmethoxy)phenyl]methyl}-2-chloroacetamide

• ChemBase ID: 260740
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: C(=O)(NCc1ccc(OCC(=O)N)cc1)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C11H13ClN2O3/c12-5-11(16)14-6-8-1-3-9(4-2-8)17-7-10(13)15/h1-4H,5-7H2,(H2,13,15)(H,14,16)
• InChIKey: JFHMFLNYXIRICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(carbamoylmethoxy)phenyl]methyl}-2-chloroacetamide
• IUPAC Traditional name: N-{[4-(carbamoylmethoxy)phenyl]methyl}-2-chloroacetamide
• Synonyms: N-{[4-(carbamoylmethoxy)phenyl]methyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD17167101
• PubChem SID: 164316650
• PubChem CID: 50989597

CALCULATED PROPERTIES

• Acid pKa: 12.749883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.031425927
• LogD (pH = 7.4): -0.031427618
• Log P: -0.031425904
• Molar Refractivity: 63.0984 cm^3
• Polarizability: 24.53587 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.023

Product Information

• Purity: 95%