4-[(ethylcarbamoyl)methoxy]benzoic acid

• ChemBase ID: 254313
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(c1ccc(OCC(=O)NCC)cc1)O
• Canonical SMILES: CCNC(=O)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H13NO4/c1-2-12-10(13)7-16-9-5-3-8(4-6-9)11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: GDANEWMGCYYROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(ethylcarbamoyl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(ethylcarbamoyl)methoxy]benzoic acid
• Synonyms: 4-[2-(ethylamino)-2-oxoethoxy]benzoic acid

Database IDs

• MDL Number: MFCD09734627
• PubChem SID: 164310223
• PubChem CID: 16787860

CALCULATED PROPERTIES

• Acid pKa: 4.3500686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45315135
• LogD (pH = 7.4): -2.2013
• Log P: 0.72468215
• Molar Refractivity: 57.3295 cm^3
• Polarizability: 21.962118 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%