Entacapone-3'-sulfate Sodium Salt

Base Information

• Chemical Name: Entacapone-3'-sulfate Sodium Salt
• CAS No.: 158069-72-8
• Molecular Formula: C14H14N3NaO8S
• Molecular Weight: 407.33
• Mol file: 158069-72-8.mol

Synonyms:Entacapone-3'-sulfate Sodium Salt;158069-72-8;sodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] sulfate;10,12-Pentacosadiynoic Acid Ethyl Ester;1609328-15-5;Entacapone-3 inverted exclamation mark -sulfate Sodium Salt

Chemical Property of Entacapone-3'-sulfate Sodium Salt

Chemical Property:

• PKA: -5.48±0.18(Predicted)
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 407.03992987
• Heavy Atom Count: 27
• Complexity: 697

Purity/Quality:

Entacapone-3’-sulfateSodiumSalt ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)OS(=O)(=O)[O-])O)[N+](=O)[O-])C#N.[Na+]
• Isomeric SMILES: CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)OS(=O)(=O)[O-])O)[N+](=O)[O-])/C#N.[Na+]
• Uses: (E)-Entacapone-3’-sulfate is a metabolite of Entacaponec (E558500), a peripherally acting inhibitor of catechol-O-methyl transferase (COMT), an enzyme involved in the metabolism of catecholamine neurotransmitters and related drugs. Antiparkinsonian.