2-[(dimethylcarbamoyl)methoxy]benzoic acid

• ChemBase ID: 51183
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(C(=O)O)c(OCC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)COc1ccccc1C(=O)O
• InChI: InChI=1S/C11H13NO4/c1-12(2)10(13)7-16-9-6-4-3-5-8(9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: SRYMWAUZDOJACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylcarbamoyl)methoxy]benzoic acid
• IUPAC Traditional name: 2-[(dimethylcarbamoyl)methoxy]benzoic acid
• Synonyms: 2-[2-(dimethylamino)-2-oxoethoxy]benzoic acid; 2-((Dimethylcarbamoyl)methoxy)benzoic acid

Database IDs

• MDL Number: MFCD07314040
• PubChem SID: 162055946
• PubChem CID: 4962590

CALCULATED PROPERTIES

• Acid pKa: 3.70253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2048126
• LogD (pH = 7.4): -2.7129023
• Log P: 0.5915503
• Molar Refractivity: 57.4776 cm^3
• Polarizability: 21.964767 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.785

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%