Netupitant N-Oxide , CAS No.910808-11-6

CAS: 910808-11-6 Cat. No.: N1024117 分子式: C₃₀H₃₂F₆N₄O₂ 分子量: 594.59 PubChem CID: 11848838

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

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。

名前と識別子

カノニカル・スマイル

CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)[O-]

IUPAC Name

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-(2-methylphenyl)pyridin-3-yl]propanamide

InChIKey

FKUOVQVMCOPBJS-UHFFFAOYSA-N

INCHI

1S/C30H32F6N4O2/c1-19-8-6-7-9-23(19)24-17-26(39-10-12-40(5,42)13-11-39)37-18-25(24)38(4)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3

異性体SMILES

CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)[O-]

PubChem CID

11848838

分子量

594.59

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 N-methylpiperazines Imidolactams Trialkyl amine oxides Heteroaromatic compounds Tertiary carboxylic acid amides Azacyclic compounds Trisubstituted amine oxides and derivatives Organofluorides Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Phenylacetamide - Phenylpropane - Dialkylarylamine - Aminopyridine - Toluene - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Trialkyl amine oxide - Carboxamide group - Azacycle - Trisubstituted n-oxide - N-oxide - Carboxylic acid derivative - Amine - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl halide - Carbonyl group - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic 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

• 分子量: 594.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 594.243 Da
• Monoisotopic Mass: 594.243 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 914.000
• 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

よくある質問

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 910808-11-6, the molecular formula is C30H32F6N4O2, and the molecular weight is 594.59 g/mol. InChIKey FKUOVQVMCOPBJS-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.