methyl 2-(phenylamino)acetate

• ChemBase ID: 283912
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(CNc1ccccc1)OC
• Canonical SMILES: COC(=O)CNc1ccccc1
• InChI: InChI=1S/C9H11NO2/c1-12-9(11)7-10-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3
• InChIKey: SZJUWKPNWWCOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(phenylamino)acetate
• IUPAC Traditional name: methyl 2-(phenylamino)acetate
• Synonyms: methyl 2-(phenylamino)acetate

Database IDs

• MDL Number: MFCD00025881
• PubChem SID: 180669443
• PubChem CID: 571509

CALCULATED PROPERTIES

• Acid pKa: 16.422956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0697595
• LogD (pH = 7.4): 1.0698996
• Log P: 1.0699013
• Molar Refractivity: 47.1055 cm^3
• Polarizability: 17.75828 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.394

Product Information

• Purity: 95%