ethyl 2-[(4-chlorophenyl)amino]acetate

• ChemBase ID: 58235
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1c(ccc(c1)NCC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClNO2/c1-2-14-10(13)7-12-9-5-3-8(11)4-6-9/h3-6,12H,2,7H2,1H3
• InChIKey: ZNVVKZDSSWMTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-chlorophenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(4-chlorophenyl)amino]acetate
• Synonyms: Ethyl N-(4-chlorophenyl)glycinate

Database IDs

• MDL Number: MFCD00461430
• PubChem SID: 162062998
• PubChem CID: 302644

CALCULATED PROPERTIES

• Acid pKa: 15.963392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0306876
• LogD (pH = 7.4): 2.0307531
• Log P: 2.0307539
• Molar Refractivity: 56.6589 cm^3
• Polarizability: 21.478073 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false