2-{3-[(methylcarbamoyl)methoxy]phenyl}acetic acid

• ChemBase ID: 241245
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(NC)COc1cc(CC(=O)O)ccc1
• Canonical SMILES: CNC(=O)COc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-12-10(13)7-16-9-4-2-3-8(5-9)6-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: ROCDRGXGZRQCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(methylcarbamoyl)methoxy]phenyl}acetic acid
• IUPAC Traditional name: {3-[(methylcarbamoyl)methoxy]phenyl}acetic acid
• Synonyms: 2-{3-[(methylcarbamoyl)methoxy]phenyl}acetic acid

Database IDs

• MDL Number: MFCD14658992
• PubChem SID: 164297155
• PubChem CID: 61398195

CALCULATED PROPERTIES

• Acid pKa: 3.8351383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3202261
• LogD (pH = 7.4): -2.897853
• Log P: 0.3480396
• Molar Refractivity: 56.6323 cm^3
• Polarizability: 21.987093 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.094

Product Information

• Purity: 95%