Elinzanetant - ≥98% , Neurokinin 3 receptor antagonist, CAS No.929046-33-3, Neurokinin 3 receptor antagonist

CAS: 929046-33-3 Cat. No.: E650387 分子式: C₃₃H₃₅F₇N₄O₃ 分子量: 668.64 EC番号: 629-865-8 PubChem CID: 16063568

グレード＆純度 ≥98%

Synonyms

Elinzanetant | HY-109171 | ELINZANETANT [WHO-DD] | NZW2BOW35N | WHO 10952 | BAY3427080 | Benzamide, 3-(5-methyl-2-tbenzeneacetamide, N-(4-(4-fluoro-2-methylphenyl)-6-((7S,9aS)-hexahydro-7-(hydroxymethyl)pyrazino(2,1-C)(1,4)oxazin-8(1H)-yl)-3-pyridinyl)-N,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Elinzanetant is a neurokinin receptors antagonist used for the research of Schizophrenia.

Form:Solid

仕様

同義語

Elinzanetant | HY-109171 | ELINZANETANT [WHO-DD] | NZW2BOW35N | WHO 10952 | BAY3427080 | Benzamide, 3-(5-methyl-2-tbenzeneacetamide, N-(4-(4-fluoro-2-methylphenyl)-6-((7S,9aS)-hexahydro-7-(hydroxymethyl)pyrazino(2,1-C)(1,4)oxazin-8(1H)-yl)-3-pyridinyl)-N,

仕様と純度

≥98%

生化学的・生理学的メカニズム

Elinzanetant is a neurokinin receptors antagonist used for the research of Schizophrenia.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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

Neurokinin 3 receptor antagonist

純度

≥98%

製品の性質

ALogP

5.9

名前と識別子

カノニカル・スマイル

CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4C[C@H]5COCCN5C[C@H]4CO

IUPAC Name

N-[6-[(7S,9aS)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

InChIKey

DWRIJNIPBUFCQS-DQEYMECFSA-N

INCHI

1S/C33H35F7N4O3/c1-19-9-23(34)5-6-26(19)27-13-29(44-16-25-18-47-8-7-43(25)15-24(44)17-45)41-14-28(27)42(4)30(46)31(2,3)20-10-21(32(35,36)37)12-22(11-20)33(38,39)40/h5-6,9-14,24-25,45H,7-8,15-18H2,1-4H3/t24-,25-/m0/s1

異性体SMILES

CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4C[C@H]5COCCN5C[C@H]4CO

PubChem CID

16063568

分子量

668.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: Phenylpyridines N-arylpiperazines Trifluoromethylbenzenes Phenylacetamides Phenylpropanes Dialkylarylamines Aminopyridines and derivatives Toluenes Fluorobenzenes N-alkylpiperazines Aryl fluorides Imidolactams Morpholines Heteroaromatic compounds Tertiary carboxylic acid amides 1,3-aminoalcohols Amino acids and derivatives Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Alkyl fluorides Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organofluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Phenylacetamide - Phenylpropane - Dialkylarylamine - Aminopyridine - Fluorobenzene - Halobenzene - Toluene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Primary alcohol - Organofluoride - Carbonyl group - Alkyl fluoride - Alcohol - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Alkyl halide - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

化学的性質と物理的性質

• 溶解度: DMSO : 100 mg/mL (149.56 mM; Need ultrasonic)
• 分子量: 668.600 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 668.26 Da
• Monoisotopic Mass: 668.26 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 929046-33-3, the molecular formula is C33H35F7N4O3, and the molecular weight is 668.64 g/mol. InChIKey DWRIJNIPBUFCQS-DQEYMECFSA-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.