Tiotropium Bromide - ≥98% , CAS No.136310-93-5

CAS: 136310-93-5 Cat. No.: T162848 Peso molecular: 472.41 Número EC: 680-665-7 PubChem CID: 5487426

GRADE & PURITY ≥98%

Synonyms

Ba 679 BR | 7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide | BA679 BR | Meso-form | (1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ba 679 BR | 7-((Hydroxybis(2-thienyl)acetyl)oxy)-9, 9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2, 4))nonane bromide | BA679 BR | Meso-form | (1R, 2R, 4S, 5S, 7R)-7-{[2-hydroxy-2, 2-bis(thiophen-2-yl)acetyl]oxy}-9, 9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2, 4}]nonan

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Highly potent, long-acting M 1 , M 2 and M 3 antagonist. Induces smooth muscle relaxation and bronchodilation (IC 50 = 0.17 nM) in vivo.

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488195581
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195581
• Sonrisas canónicas: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
• IUPAC Name: [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
• InChIKey: DQHNAVOVODVIMG-RGECMCKFSA-M
• INCHI: 1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11?,12-,13+,16-,17+
• Isómeros SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
• CAS alternativo: 186691-13-4
• PubChem CID: 5487426
• Peso molecular: 472.41
• Reaxy-Rn: 11069044

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Piperidines N-alkylpyrrolidines Thiophenes Tetraalkylammonium salts Tertiary alcohols Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Oxacyclic compounds Dialkyl ethers Epoxides Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Amines Hydrocarbon derivatives Aromatic alcohols Organic zwitterions Organic bromide salts Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Morpholine - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Tetraalkylammonium salt - Quaternary ammonium salt - Heteroaromatic compound - Tertiary alcohol - Thiophene - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic alcohol - Organic bromide salt - Organic zwitterion - Organic salt - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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

Propiedades químicas y físicas

• Solubilidad: Solubility in water: Practically insoluble; Soluble in Methanol
• Punto de fusión (°C): 230°C
• Peso molecular: 472.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 471.017 Da
• Monoisotopic Mass: 471.017 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 564.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3

Referencias

1. La Yi, Yaolong Zhou, Jingrong Song, Weifeng Tang, Hang Yu, Xi Huang, Hanlin Shi, Mengmeng Chen, Jing Sun, Ying Wei, Jingcheng Dong.  (2022)  A novel iridoid glycoside leonuride (ajugol) attenuates airway inflammation and remodeling through inhibiting type-2 high cytokine/chemokine activity in OVA-induced asthmatic mice.  PHYTOMEDICINE,      [PMID:35905568] [10.1016/j.phymed.2022.154345]