2-{4-[(2-acetamidoethyl)(methyl)amino]-2-hydroxybenzoyl}benzoic acid

• ChemBase ID: 158925
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(ccccc1C(=O)c1ccc(cc1O)N(CCNC(=O)C)C)C(=O)O
• Canonical SMILES: CC(=O)NCCN(c1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C19H20N2O5/c1-12(22)20-9-10-21(2)13-7-8-16(17(23)11-13)18(24)14-5-3-4-6-15(14)19(25)26/h3-8,11,23H,9-10H2,1-2H3,(H,20,22)(H,25,26)
• InChIKey: HBLKRMKMBDEFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-acetamidoethyl)(methyl)amino]-2-hydroxybenzoyl}benzoic acid
• IUPAC Traditional name: 2-{4-[(2-acetamidoethyl)(methyl)amino]-2-hydroxybenzoyl}benzoic acid
• Synonyms: 2-[4-[[2-(Acetylamino)ethyl]methylamino]-2-hydroxybenzoyl]benzoic Acid; 4-[N-[2-(Acetamido)ethyl]-N-methylamino]-2'-carboxy-2-hydroxybenzophenone

Database IDs

• CAS Number: 203580-77-2
• PubChem SID: 162253060
• PubChem CID: 46779889

CALCULATED PROPERTIES

• Acid pKa: 3.4553144
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5053619
• LogD (pH = 7.4): -1.166589
• Log P: 2.376108
• Molar Refractivity: 97.6928 cm^3
• Polarizability: 36.497143 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Red Solid
• Melting Point: 175-177°C

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A158425

A homobifunctional Rhodamine for labeling proteins with defined orientations of a Fluorophore.

REFERENCES

• Timbs, M., et al.: Biophys. J., 58, 413 (1990)
• Wilcox, M., et al.: Biochemistry, 29, 5734 (1990)
• Werner, T., et al.: J. Fluoresc., 2, 93 (1990)
• Irving, M., et al.: Nature, 375, 688 (1990)