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

• ChemBase ID: 260813
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N(c1c(C)cccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CNc1ccccc1C
• InChI: InChI=1S/C10H13NO2/c1-8-5-3-4-6-9(8)11-7-10(12)13-2/h3-6,11H,7H2,1-2H3
• InChIKey: BZZQMGVCAVCNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-methylphenyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(2-methylphenyl)amino]acetate
• Synonyms: methyl 2-[(2-methylphenyl)amino]acetate

Database IDs

• MDL Number: MFCD11154405
• PubChem SID: 164316723
• PubChem CID: 18793909

CALCULATED PROPERTIES

• Acid pKa: 16.340088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5831981
• LogD (pH = 7.4): 1.5833211
• Log P: 1.5833226
• Molar Refractivity: 52.1467 cm^3
• Polarizability: 19.521383 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%