ethyl 2-{[(6-amino-2,3-dichlorophenyl)methyl]amino}acetate

• ChemBase ID: 168393
• Molecular Formular: C11H14Cl2N2O2
• Molecular Mass: 277.14706
• Monoisotopic Mass: 276.04323306
• SMILES: c1c(c(c(c(c1)N)CNCC(=O)OCC)Cl)Cl
• Canonical SMILES: CCOC(=O)CNCc1c(N)ccc(c1Cl)Cl
• InChI: InChI=1S/C11H14Cl2N2O2/c1-2-17-10(16)6-15-5-7-9(14)4-3-8(12)11(7)13/h3-4,15H,2,5-6,14H2,1H3
• InChIKey: GXKCDDOGWWCMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(6-amino-2,3-dichlorophenyl)methyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[(6-amino-2,3-dichlorophenyl)methyl]amino}acetate
• Synonyms: N-[(6-Amino-2,3-dichlorophenyl)methyl]glycine Ethyl Ester Dihydrochloride; Ethyl (2-Amino-5,6-dichlorobenzyl)aminoacetate Dihydrochloride; Ethyl N-(6-Amino-2,3-dichlorobenzyl)glycine Dihydrochloride; Anagrelide Impurity A; Ethyl 2-(6-Amino-2,3-dichlorobenzyl)glycine Dihydrochloride(Anagrelide Impurity A)

Database IDs

• CAS Number: 882301-57-7
• PubChem SID: 162262525
• PubChem CID: 9814186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8029697
• LogD (pH = 7.4): 1.8902096
• Log P: 1.8914434
• Molar Refractivity: 69.2183 cm^3
• Polarizability: 26.791216 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: >165°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E898180

Anagrelide impurity A.

REFERENCES

• Molamas, M.S., et al.: J. Med. Chem., 34, 1492 (1991)
• Brogden, R.N., et al.: Drugs, 47, 809 (1991)
• Brase, S., et al.: Bioorg. Med. Chem. Lett., 10, 2415 (1991)