2-acetamido-2-(3-hydroxyphenyl)acetic acid

• ChemBase ID: 801417
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(C(=O)O)(c1cc(ccc1)O)NC(=O)C
• Canonical SMILES: CC(=O)NC(c1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C10H11NO4/c1-6(12)11-9(10(14)15)7-3-2-4-8(13)5-7/h2-5,9,13H,1H3,(H,11,12)(H,14,15)
• InChIKey: UVDHSZPWPVHGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-2-(3-hydroxyphenyl)acetic acid
• IUPAC Traditional name: acetamido(3-hydroxyphenyl)acetic acid
• Synonyms: (ACETYLAMINO)(3-HYDROXYPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4611375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7248223
• LogD (pH = 7.4): -3.0865977
• Log P: 0.30423513
• Molar Refractivity: 51.786 cm^3
• Polarizability: 20.090967 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%