Simetride - ≥98% , CAS No.154-82-5

CAS: 154-82-5 Cat. No.: S413020 Formule: C₂₈H₃₈N₂O₆ Poids moléculaire: 498.61 PubChem CID: 71622

QUALITÉ & PURETÉ ≥98%

Synonyms

1,4-Bis((2-methoxy-4-propylphenoxy)acetyl)piperazine | Q27287491 | AP 2 | CHEBI:134727 | HY-117497 | SIMETRIDE [WHO-DD] | 5GO20BIE6O | Simetride (JAN) | AKOS040754031 | Simetrid | IMOLVSPMDGCLMB-UHFFFAOYSA-N | Phosphoric acid, tris(2,3-dichloropropyl) est

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

1,4-Bis((2-methoxy-4-propylphenoxy)acetyl)piperazine | Q27287491 | AP 2 | CHEBI:134727 | HY-117497 | SIMETRIDE [WHO-DD] | 5GO20BIE6O | Simetride (JAN) | AKOS040754031 | Simetrid | IMOLVSPMDGCLMB-UHFFFAOYSA-N | Phosphoric acid, tris(2,3-dichloropropyl) est

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Simetride, a non-narcotic analgesic, is an ingredient of Kyorin AP2 which is used to treat low back pain, symptomatic neuralgia, headache, menstrual pain and etc.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528767286

Sourires canoniques

CCCC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)CCC)OC)OC

IUPAC Name

2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone

InChIKey

IMOLVSPMDGCLMB-UHFFFAOYSA-N

INCHI

1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3

Isomères SMILES

CCCC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)CCC)OC)OC

PubChem CID

71622

Poids moléculaire

498.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Piperazines Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 498.600 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 498.273 Da
• Monoisotopic Mass: 498.273 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 612.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1