3-[(dimethylcarbamoyl)methoxy]benzoic acid

• ChemBase ID: 53426
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(N(C)C)COc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(N(C)C)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H13NO4/c1-12(2)10(13)7-16-9-5-3-4-8(6-9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: AKJPSGWLPLHZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylcarbamoyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-[(dimethylcarbamoyl)methoxy]benzoic acid
• Synonyms: 3-[(Dimethylcarbamoyl)methoxy]benzoic acid; 3-((dimethylcarbamoyl)methoxy)benzoic acid

Database IDs

• CAS Number: 926259-55-4
• MDL Number: MFCD08443111
• PubChem SID: 162058189
• PubChem CID: 16769869

CALCULATED PROPERTIES

• Acid pKa: 3.8362143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0756767
• LogD (pH = 7.4): -2.653826
• Log P: 0.5915503
• Molar Refractivity: 57.4776 cm^3
• Polarizability: 21.962624 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.214

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%