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

• ChemBase ID: 58840
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1c(c(ccc1)C)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ccccc1C
• InChI: InChI=1S/C11H15NO2/c1-3-14-11(13)8-12-10-7-5-4-6-9(10)2/h4-7,12H,3,8H2,1-2H3
• InChIKey: CSKLSQYYZZRVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00461411
• PubChem SID: 162063603
• PubChem CID: 13435883

CALCULATED PROPERTIES

• Acid pKa: 16.339325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9400047
• LogD (pH = 7.4): 1.940129
• Log P: 1.9401307
• Molar Refractivity: 56.8953 cm^3
• Polarizability: 21.361975 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.422

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%