CGS 20625 - ≥99%(HPLC) , CAS No.111205-55-1

CAS: 111205-55-1 Cat. No.: C288455 분자식: C₁₈H₁₉N₃O₂ 분자량: 309.36

GRADE & PURITY ≥99%(HPLC)

Synonyms

5,6,7,8,9,10-Hexahydro-2-(4-methoxyphenyl)cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one. | CHEBI:93192 | Q5010987 | SCHEMBL9691852 | J-002543 | Cyclohepta(b)pyrazolo(3,4-d)pyridin-3(2H)-one, 5,6,7,8,9,10-hexahydro-2-(4-methoxyphenyl)- | LSM-3520 | PD03293

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

partial agonist for the benzodiazepine binding site of the GABAA receptor

Specifications

동의어

5,6,7,8,9,10-Hexahydro-2-(4-methoxyphenyl)cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one. | CHEBI:93192 | Q5010987 | SCHEMBL9691852 | J-002543 | Cyclohepta(b)pyrazolo(3,4-d)pyridin-3(2H)-one, 5,6,7,8,9,10-hexahydro-2-(4-methoxyphenyl)- | LSM-3520 | PD03293

사양 및 순도

≥99%(HPLC)

생화학 및 생리적 메커니즘

Selective, partial agonist for the benzodiazepine binding site of the GABAAreceptor. Potently inhibits [3H]-flunitrazepam binding to central benzodiazepine receptors (IC50= 1.3 nM) and displays weak affinity for peripheral benzodiazepine (IC50= 0.68 - 2.2

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

AGONIST

순수함

≥99%(HPLC)

이름과 식별자

• 정식 스마일: COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2
• IUPAC Name: 4-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-one
• InChIKey: UBLXQFIFWUEVGJ-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O2/c1-23-13-9-7-12(8-10-13)21-18(22)15-11-19-16-6-4-2-3-5-14(16)17(15)20-21/h7-11,20H,2-6H2,1H3
• 이성체 SMILES: COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2
• 분자량: 309.36
• Reaxy-Rn: 49422715
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=49422715&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolopyridines Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyridines and derivatives Pyrazolones Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolopyridine - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyrazolinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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(인간)

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 30.94, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 7.73, Max Conc. mM: 25
• 분자량: 309.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 309.148 Da
• Monoisotopic Mass: 309.148 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 436.000
• 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: 1

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 111205-55-1, the molecular formula is C18H19N3O2, and the molecular weight is 309.36 g/mol. InChIKey UBLXQFIFWUEVGJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.