2-{[(2-hydroxyphenyl)carbamoyl]methoxy}acetic acid

• ChemBase ID: 33101
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: N(c1c(O)cccc1)C(=O)COCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1O)COCC(=O)O
• InChI: InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11-9(13)5-16-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)
• InChIKey: DARCPTIVDLJXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-hydroxyphenyl)carbamoyl]methoxy}acetic acid
• IUPAC Traditional name: {[(2-hydroxyphenyl)carbamoyl]methoxy}acetic acid
• Synonyms: {2-[(2-Hydroxyphenyl)amino]-2-oxoethoxy}acetic acid

Database IDs

• MDL Number: MFCD09701674
• PubChem SID: 160996408
• PubChem CID: 25219061

CALCULATED PROPERTIES

• Acid pKa: 3.3458633
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.928226
• LogD (pH = 7.4): -3.2229009
• Log P: 0.21125263
• Molar Refractivity: 55.4399 cm^3
• Polarizability: 20.835958 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false