2-(2-phenoxyacetamido)acetic acid

• ChemBase ID: 57954
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(NCC(=O)O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C10H11NO4/c12-9(11-6-10(13)14)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
• InChIKey: MYTAKEVMLYCYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyacetamido)acetic acid
• IUPAC Traditional name: (2-phenoxyacetamido)acetic acid
• Synonyms: N-(Phenoxyacetyl)glycine; [(phenoxyacetyl)amino]acetic acid

Database IDs

• CAS Number: 14231-45-9
• MDL Number: MFCD00667226
• PubChem SID: 162062717
• PubChem CID: 300109

CALCULATED PROPERTIES

• Acid pKa: 3.569403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7365862
• LogD (pH = 7.4): -3.1651988
• Log P: 0.18827462
• Molar Refractivity: 51.4093 cm^3
• Polarizability: 20.16443 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.993

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%