MRS 1334 - ≥98%(HPLC) , CAS No.192053-05-7

CAS: 192053-05-7 Cat. No.: M287988 분자식: C₃₁H₂₆N₂O₆ 분자량: 522.56

GRADE & PURITY ≥98%(HPLC)

Synonyms

1,4-Dihydro-2-methyl-6-phenyl-4-(phenylethynyl)-3,5-pyridinedicarboxylic acid 3-ethyl-5-[(3-nitrophenyl)methyl] ester

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

동의어

1,4-Dihydro-2-methyl-6-phenyl-4-(phenylethynyl)-3,5-pyridinedicarboxylic acid 3-ethyl-5-[(3-nitrophenyl)methyl] ester

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Potent and highly selective antagonist for the human adenosine A3receptor. Kivalues are 2.69 nM at hA3, and > 100μM at rat A1and rat A2Areceptors.

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

ANTAGONIST

순수함

≥98%(HPLC)

이름과 식별자

정식 스마일

CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C

IUPAC Name

3-O-ethyl 5-O-[(4-nitrophenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

InChIKey

QFLOJAMZLQXHFS-UHFFFAOYSA-N

INCHI

1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(35)39-20-23-14-17-25(18-15-23)33(36)37/h4-15,17-18,26,32H,3,20H2,1-2H3

이성체 SMILES

CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C

분자량

522.56

Reaxy-Rn

7785647

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7785647&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Benzyloxycarbonyls Dihydropyridinecarboxylic acids and derivatives Nitrobenzenes Nitroaromatic compounds Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkylamines Organic oxoazanium compounds Enamines Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid ester - Benzyloxycarbonyl - Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Nitroaromatic compound - Dihydropyridine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Hydropyridine - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - Amino acid or derivatives - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Secondary amine - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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: Solvent:DMSO, Max Conc. mg/mL: 52.26, Max Conc. mM: 100
• 분자량: 522.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 522.179 Da
• Monoisotopic Mass: 522.179 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1040.000
• 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

자주 묻는 질문

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

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 192053-05-7, the molecular formula is C31H26N2O6, and the molecular weight is 522.56 g/mol. InChIKey QFLOJAMZLQXHFS-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.