3-(2-carbamoylphenoxymethyl)benzoic acid

• ChemBase ID: 264193
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(C(=O)N)c(OCc2cc(C(=O)O)ccc2)cccc1
• Canonical SMILES: OC(=O)c1cccc(c1)COc1ccccc1C(=O)N
• InChI: InChI=1S/C15H13NO4/c16-14(17)12-6-1-2-7-13(12)20-9-10-4-3-5-11(8-10)15(18)19/h1-8H,9H2,(H2,16,17)(H,18,19)
• InChIKey: QAGZWYKACUOXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-carbamoylphenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(2-carbamoylphenoxymethyl)benzoic acid
• Synonyms: 3-(2-carbamoylphenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD09929341
• PubChem SID: 164320103
• PubChem CID: 24691110

CALCULATED PROPERTIES

• Acid pKa: 4.0187836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5568132
• LogD (pH = 7.4): -1.0999268
• Log P: 2.048271
• Molar Refractivity: 73.4684 cm^3
• Polarizability: 27.61496 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%