2-[3-(methylcarbamoyl)phenoxy]acetic acid

• ChemBase ID: 238665
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(c1cc(OCC(=O)O)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C10H11NO4/c1-11-10(14)7-3-2-4-8(5-7)15-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
• InChIKey: YFTJWNUKKBKKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methylcarbamoyl)phenoxy]acetic acid
• IUPAC Traditional name: 3-(methylcarbamoyl)phenoxyacetic acid
• Synonyms: 2-[3-(methylcarbamoyl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD10037128
• PubChem SID: 164294575
• PubChem CID: 28810155

CALCULATED PROPERTIES

• Acid pKa: 3.3681111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7501771
• LogD (pH = 7.4): -3.0428872
• Log P: 0.3678742
• Molar Refractivity: 52.5809 cm^3
• Polarizability: 19.957697 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.351

Product Information

• Purity: 95%