Emedastine Difumarate - 10mM in DMSO , Histamine H1 receptor antagonist, CAS No.87233-62-3, Histamine H1 receptor antagonist

CAS: 87233-62-3 Cat. No.: E426594 分子式: C₁₇H₂₆N₄O·2C₄H₄O₄ 分子量: 534.57 EC番号: 805-825-7

GRADE & PURITY 10mM in DMSO

Synonyms

KB 2413 | KG-2413 | DTXSID2046911 | HY-B2178 | AC-391 | EMEDASTINE DIFUMARATE [VANDF] | C25H34N4O9 | EMEDASTINE DIFUMARATE (USP MONOGRAPH) | EMEDASTINE DIFUMARATE [ORANGE BOOK] | EMEDASTINE FUMARATE (MART.) | EMEDASTINE FUMARATE [WHO-DD] | AKOS022185076 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

KB 2413 | KG-2413 | DTXSID2046911 | HY-B2178 | AC-391 | EMEDASTINE DIFUMARATE [VANDF] | C25H34N4O9 | EMEDASTINE DIFUMARATE (USP MONOGRAPH) | EMEDASTINE DIFUMARATE [ORANGE BOOK] | EMEDASTINE FUMARATE (MART.) | EMEDASTINE FUMARATE [WHO-DD] | AKOS022185076 |

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

ANTAGONIST

作用メカニズム

Histamine H1 receptor antagonist

名前と識別子

• パブケム・シド: 528771396
• カノニカル・スマイル: CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
• InChIKey: FWLKKPKZQYVAFR-LVEZLNDCSA-N
• INCHI: 1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• 異性体SMILES: CCOCCN1C(=NC2=CC=CC=C12)N3CCN(CCC3)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
• RTECS: DD8870000
• 分子量: 534.57
• Reaxy-Rn: 63239784
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=63239784&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Unsaturated fatty acids Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 534.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 534.233 Da
• Monoisotopic Mass: 534.233 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 3

XLogP3