2-[2-(4-hydroxyphenyl)acetamido]acetic acid

• ChemBase ID: 268406
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(NCC(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1ccc(cc1)O)NCC(=O)O
• InChI: InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)
• InChIKey: CPPDWYIPKSSNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-hydroxyphenyl)acetamido]acetic acid
• IUPAC Traditional name: p-hydroxyphenylacetylglycine
• Synonyms: 2-[2-(4-hydroxyphenyl)acetamido]acetic acid

Database IDs

• MDL Number: MFCD11188516
• PubChem SID: 164324316
• PubChem CID: 440732

CALCULATED PROPERTIES

• Acid pKa: 3.5381296
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7528862
• LogD (pH = 7.4): -3.1649349
• Log P: 0.20214555
• Molar Refractivity: 52.15 cm^3
• Polarizability: 20.09361 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.11

Product Information

• Purity: 95%