sodium 2-(2-amino-3-benzoylphenyl)acetate

• ChemBase ID: 69698
• Molecular Formular: C15H12NNaO3
• Molecular Mass: 277.25045
• Monoisotopic Mass: 277.07148753
• SMILES: [Na+].C(=O)(Cc1c(c(ccc1)C(=O)c1ccccc1)N)[O-]
• Canonical SMILES: [O-]C(=O)Cc1cccc(c1N)C(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C15H13NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8H,9,16H2,(H,17,18);/q;+1/p-1
• InChIKey: MJAQSCHBMPGJES-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(2-amino-3-benzoylphenyl)acetate
• IUPAC Traditional name: sodium 2-(2-amino-3-benzoylphenyl)acetate
• Synonyms: Sodium 2-(2-amino-3-benzoylphenyl)acetate

Database IDs

• CAS Number: 61941-56-8
• PubChem SID: 162035423
• PubChem CID: 23665728

CALCULATED PROPERTIES

• Acid pKa: 3.9483097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3201756
• LogD (pH = 7.4): -0.30314735
• Log P: 2.891421
• Molar Refractivity: 83.4786 cm^3
• Polarizability: 27.197872 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%