methyl 2-({4-[(2-methoxy-2-oxoethyl)amino]phenyl}amino)acetate

• ChemBase ID: 176465
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1cc(ccc1NCC(=O)OC)NCC(=O)OC
• Canonical SMILES: COC(=O)CNc1ccc(cc1)NCC(=O)OC
• InChI: InChI=1S/C12H16N2O4/c1-17-11(15)7-13-9-3-5-10(6-4-9)14-8-12(16)18-2/h3-6,13-14H,7-8H2,1-2H3
• InChIKey: RJHLVDGCAHCXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({4-[(2-methoxy-2-oxoethyl)amino]phenyl}amino)acetate
• IUPAC Traditional name: methyl 2-({4-[(2-methoxy-2-oxoethyl)amino]phenyl}amino)acetate
• Synonyms: p-Phenylenediamine-N,N-diacetic Acid Dimethyl Ester; N,N'-1,4-Phenylenebis-glycine Dimethyl Ester

Database IDs

• CAS Number: 109025-99-2
• PubChem SID: 164232375
• PubChem CID: 71751576

CALCULATED PROPERTIES

• Acid pKa: 18.962236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15241145
• LogD (pH = 7.4): 0.16637582
• Log P: 0.1665568
• Molar Refractivity: 68.153 cm^3
• Polarizability: 25.24083 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Solid