티오트로피움 브로마이드 - ≥98% , CAS No.136310-93-5

CAS: 136310-93-5 Cat. No.: T162848 분자식: C₁₉H₂₂BrNO₄S₂ 분자량: 472.41 EC 번호: 680-665-7 PubChem CID: 5487426

등급 & 순도 ≥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

보통

사양

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

매우 강력하고 오래 지속되는 M 1, M 2 및 M 3 길항제. 생체 내에서 평활근 이완 및 기관지 확장(IC 50 = 0.17 nM)을 유도합니다.

보관 조건

Room temperature

배송

보통

참고

가능하면 당일에 용액을 준비하여 사용하는 것이 좋습니다. 그러나 미리 원액을 만들어야 하는 경우에는 -20°C에서 단단히 밀봉된 바이알에 소량씩 보관하는 것이 좋습니다. 일반적으로 최대 한 달 동안 사용할 수 있습니다. 사용하기 전에 바이알을 열기 전에 제품을 실온에서 최소 1시간 동안 평형을 이루도록 하는 것이 좋습니다. 용해도, 사용법 및 취급에 대한 추가 정보가 필요하신가요? 자주 묻는 질문(FAQ) 페이지에서 자세한 내용을 확인하세요.

순수함

≥98%

이름과 식별자

Pubchem Sid

488195581

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195581

정식 스마일

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+;

이성체 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-]

대체 CAS

186691-13-4

PubChem CID

5487426

분자량

472.41

Reaxy-Rn

11069044

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solubility in water: Practically insoluble; Soluble in Methanol
• 녹는점(°C): 230°C
• 분자량: 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