sodium 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate

• ChemBase ID: 168185
• Molecular Formular: C15H22NNaO4
• Molecular Mass: 303.32925
• Monoisotopic Mass: 303.14465247
• SMILES: c1c(ccc(c1)CCC(=O)[O-])OCC(CNC(C)C)O.[Na+]
• Canonical SMILES: OC(COc1ccc(cc1)CCC(=O)[O-])CNC(C)C.[Na+]
• InChI: InChI=1S/C15H23NO4.Na/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19;/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19);/q;+1/p-1
• InChIKey: FNHDZUNGJRUTFG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate
• IUPAC Traditional name: sodium 3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propanoate
• Synonyms: 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzenepropanoic Acid Sodium; 3-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)propionic Acid Sodium; ASL 8123 Sodium; Esmolol Acid Sodium Salt

Database IDs

• PubChem SID: 162262317
• PubChem CID: 71316425

CALCULATED PROPERTIES

• Acid pKa: 3.8448966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8026644
• LogD (pH = 7.4): -0.79700065
• Log P: -0.79586524
• Molar Refractivity: 87.1212 cm^3
• Polarizability: 30.130901 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White to Light Tan Solid
• Melting Point: 195-197°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E668015

The major metabolite of Esmolol (E668000) in humans.

REFERENCES

• Jahn, P., et al.: Arzneim.Forsch., 45, 536 (1995)
• Nassar, A., et al.: Curr Drug Metab., 4, 259 (1995)