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

• ChemBase ID: 168695
• Molecular Formular: C11H12Cl2N2O4
• Molecular Mass: 307.12998
• Monoisotopic Mass: 306.01741223
• SMILES: c1c(c(c(c(c1)[N+](=O)[O-])CNCC(=O)OCC)Cl)Cl
• Canonical SMILES: CCOC(=O)CNCc1c(ccc(c1Cl)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C11H12Cl2N2O4/c1-2-19-10(16)6-14-5-7-9(15(17)18)4-3-8(12)11(7)13/h3-4,14H,2,5-6H2,1H3
• InChIKey: NSGVBEKJYQRLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(2,3-dichloro-6-nitrophenyl)methyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[(2,3-dichloro-6-nitrophenyl)methyl]amino}acetate
• Synonyms: N-[(2,3-Dichloro-6-nitrophenyl)methyl]glycine Ethyl Ester; Ethyl 2-(6-Nitro-2,3-dichlorobenzyl)glycine

Database IDs

• CAS Number: 85325-11-7
• PubChem SID: 162262827
• PubChem CID: 9922594

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6174881
• LogD (pH = 7.4): 2.6597867
• Log P: 2.6603534
• Molar Refractivity: 71.8426 cm^3
• Polarizability: 27.65702 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Red Solid

DETAILS

Toronto Research Chemicals - E925190

Intermediate in the preparation of Anagrelide.