Azasetron HCl - ≥99% , CAS No.123040-16-4

CAS: 123040-16-4 Cat. No.: A129701 분자식: C₁₇H₂₀ClN₃O₃·HCl 분자량: 386.27 EC 번호: 692-159-3

GRADE & PURITY ≥99%

Synonyms

DTXSID00924358 | N-1-Azabicyclo[2.2.2]-oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide Hydrochloride | (-)-6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydroc

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Azasetron HCl is a selective 5-HT3 receptor antagonist with IC50 of 0.33 nM used in the management of nausea and vomiting induced by cancer chemotherapy.
A potent and selective SR-3 antagonist

Specifications

동의어

DTXSID00924358 | N-1-Azabicyclo[2.2.2]-oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide Hydrochloride | (-)-6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydroc

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Y-25130 Hydrochloride is a potent and selective SR-3 antagonist. This product was demonstrated to be an antiemetic agent valuable for countering adverse effects seen in anticancer therapy including cisplatin. In studies involving rat hippocampal slices, Y

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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참고

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.

순수함

≥99%

이름과 식별자

Pubchem Sid

528776298

정식 스마일

CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.Cl

IUPAC Name

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochloride

InChIKey

DBMKBKPJYAHLQP-UHFFFAOYSA-N

INCHI

1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H

이성체 SMILES

CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.Cl

분자량

386.27

Reaxy-Rn

5468610

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5468610&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Quinuclidines Alkyl aryl ethers Aryl chlorides Piperidines Benzenoids Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Hydrochlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Quinuclidine - Alkyl aryl ether - Oxazinane - Piperidine - Benzenoid - Aryl chloride - Aryl halide - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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

관련 대상(비인간)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water (25 mg/ml), and DMSO (10 mM).
• 감도: Hygroscopic
• 녹는점(°C): 301-303°C
• 분자량: 386.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 385.096 Da
• Monoisotopic Mass: 385.096 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 523.000
• 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: 2

XLogP3