2-(4-acetamido-3-methylphenoxy)acetic acid

• ChemBase ID: 17849
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(c(cc(cc1)OCC(=O)O)C)NC(=O)C
• Canonical SMILES: OC(=O)COc1ccc(c(c1)C)NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-7-5-9(16-6-11(14)15)3-4-10(7)12-8(2)13/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: JTQVJANJULCLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetamido-3-methylphenoxy)acetic acid
• IUPAC Traditional name: 4-acetamido-3-methylphenoxyacetic acid
• Synonyms: (4-Acetylamino-3-methyl-phenoxy)-acetic acid

Database IDs

• MDL Number: MFCD07400490
• PubChem SID: 160981156
• PubChem CID: 6457791

CALCULATED PROPERTIES

• Acid pKa: 3.4140284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0294636
• LogD (pH = 7.4): -2.3546374
• Log P: 1.0446897
• Molar Refractivity: 58.51 cm^3
• Polarizability: 21.905092 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false