Bucindolol - Moligand™, ≥98% , CAS No.71119-11-4

CAS: 71119-11-4 Cat. No.: B335105 분자식: C₂₂H₂₅N₃O₂ 분자량: 363.45

GRADE & PURITY Moligand™, ≥98%

Synonyms

MS-25788 | 2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile | (+/-)-O-(2-HYDROXY-3-((2-INDOL-3-YL-1,1-DIMETHYLETHYL)AMINO)PROPOXY)BENZONITRILE | E9UO06K7CE | FT-0710537 | Tox21_112588 | 2-[2-Hydroxy-3-[2-(indol-3-yl)-1,1-d

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Bucindolol is a non-selective β-adrenoceptor antagonist with additional α1-adrenoceptor blocking activity. Bucindolol acts on both β1 and β2 receptors. The Ki values are 1.61, 1.20 and 68.9 nM for β1-, β2- and α1-adrenoceptors respectively. Bucindolol also acts as a weak 5-HT2A/2B antagonist. Bucindolol displays vasodilatory and antihypertensive actions. Bucindolol can function with β-blockers in formulations to manage chronic heart failure.

Specifications

동의어

MS-25788 | 2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile | (+/-)-O-(2-HYDROXY-3-((2-INDOL-3-YL-1,1-DIMETHYLETHYL)AMINO)PROPOXY)BENZONITRILE | E9UO06K7CE | FT-0710537 | Tox21_112588 | 2-[2-Hydroxy-3-[2-(indol-3-yl)-1,1-d

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

순수함

≥98%

제품 특성

• pKa: pKa: 13.76 (Predicted), pKa: 9.35 (Predicted)
• Ki 데이터: β2-AR : Ki= 1.20 nM; β1-AR : Ki= 1.61 nM; α1A-AR : Ki= 68.9 nM

이름과 식별자

• Pubchem Sid: 528763639
• 정식 스마일: CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O
• IUPAC Name: 2-[2-hydroxy-3-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile
• InChIKey: FBMYKMYQHCBIGU-UHFFFAOYSA-N
• INCHI: 1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3
• 이성체 SMILES: CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O
• RTECS: DI4637550
• 분자량: 363.45
• Reaxy-Rn: 5771803
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5771803&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Phenoxy compounds Phenol ethers Benzonitriles Aralkylamines Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Nitriles Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Ether - Carbonitrile - Nitrile - Azacycle - Secondary amine - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO (100 mM), and ethanol (50 mM).
• 굴절률: n20D1.63 (Predicted)
• 끓는점(°C): ~605.3° C at 760 mmHg (Predicted)
• 녹는점(°C): 229.56° C (Predicted)
• 분자량: 363.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 363.195 Da
• Monoisotopic Mass: 363.195 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 515.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1