N-(3-amino-4-chlorophenyl)-2-methoxyacetamide

• ChemBase ID: 45403
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(cc(NC(=O)COC)ccc1Cl)N
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C9H11ClN2O2/c1-14-5-9(13)12-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3,(H,12,13)
• InChIKey: NBKYWFKVWBQTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-methoxyacetamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-methoxyacetamide

Database IDs

• CAS Number: 926265-38-5
• MDL Number: MFCD09046903
• PubChem SID: 162050166
• PubChem CID: 16774514

CALCULATED PROPERTIES

• Acid pKa: 12.913282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8116164
• LogD (pH = 7.4): 0.8119479
• Log P: 0.81195337
• Molar Refractivity: 56.8796 cm^3
• Polarizability: 20.80474 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false