ethyl 2-[(2-cyanophenyl)amino]acetate

• ChemBase ID: 40424
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(c(NCC(=O)OCC)cccc1)C#N
• Canonical SMILES: CCOC(=O)CNc1ccccc1C#N
• InChI: InChI=1S/C11H12N2O2/c1-2-15-11(14)8-13-10-6-4-3-5-9(10)7-12/h3-6,13H,2,8H2,1H3
• InChIKey: SAHHQUFVDZOAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-cyanophenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(2-cyanophenyl)amino]acetate
• Synonyms: Ethyl 2-(2-cyanoanilino)acetate

Database IDs

• CAS Number: 87223-76-5
• MDL Number: MFCD00141059
• PubChem SID: 162045187
• PubChem CID: 2779716

CALCULATED PROPERTIES

• Acid pKa: 13.282408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2828054
• LogD (pH = 7.4): 1.282805
• Log P: 1.2828054
• Molar Refractivity: 57.5757 cm^3
• Polarizability: 21.437145 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 96 °C; 95-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%