Bosentan Hydrate - ≥99% , CAS No.157212-55-0

CAS: 157212-55-0 Cat. No.: B129849 Summenformel: C₂₇H₂₉N₅O₆S.H₂O Molekulargewicht: 569.63 EG-Nummer: 620-486-3

GRADE & PURITY ≥99%

Synonyms

Ro-47-0203 | 4-tert-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide hydrate | AKOS015897290 | Bosentan [USAN:INN:BAN] | BOSENTAN MONOHYDRATE [MI] | 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Product Describtion:

Bosentan is an endothelin (ET) receptor antagonist for ET-A and ET-B with Ki of 4.7 nM and 95 nM, respectively.

Product Application:

Bosentan hydrate has been used in cell viability assay. It has also been used as a positive control for calcium transient analysis.

Specifications

Synonyme

Ro-47-0203 | 4-tert-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide hydrate | AKOS015897290 | Bosentan [USAN:INN:BAN] | BOSENTAN MONOHYDRATE [MI] | 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bi

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

Bosentan is an endothelin receptor antagonist. Endothelin is a potent vasoconstrictor, making antagonists of clinical interest for the treatment of conditions associated with vasospasm, such as subarachnoid hemorrhage (SAH) and hypertension. Bosentan is a

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

ANTAGONIST

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

488188538

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188538

Kanonisches Lächeln

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC.O

IUPAC Name

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrate

InChIKey

SXTRWVVIEPWAKM-UHFFFAOYSA-N

INCHI

1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2

Isomere SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC.O

Molekulargewicht

569.63

Reaxy-Rn

9031515

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9031515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyrimidines and oligopyrimidines
• Alternative Parents: Diarylethers Benzenesulfonamides Phenylpropanes Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Organosulfonamides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyrimidine - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenylpropane - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Imidolactam - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Ether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Primary alcohol - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as bipyrimidines and oligopyrimidines. These are organic compounds containing two or more pyrimidine rings directly linked to each other. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: hydrate

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

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO 113 mg/mL Water 0.001 mg/mL Ethanol 2 mg/mL
• Molekulargewicht: 569.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 569.194 Da
• Monoisotopic Mass: 569.194 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 839.000
• 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: 2

XLogP3