Cinitapride Hydrogen Tartrate - ≥98% , CAS No.1207859-16-2

CAS: 1207859-16-2 Cat. No.: C413346 Fórmula: C₂₅H₃₆N₄O₁₀ Peso molecular: 552.57

GRADE & PURITY ≥98%

Synonyms

2Z90GEN540 | Blaston (TN) | LAS 17177 | D07701 | Cinitapride tartrate [MI] | cinitapride tartrate | 1207859-16-2 | HMS3886J05 | AKOS040745025 | Cidine | s5843 | Benzamide, 4-amino-N-(1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl)-2-ethoxy-5-nitro-, (2R,3R)-2,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Cinitapride Hydrogen Tartrate is a gastroprokinetic agent that acts as an agonist of the 5-HT1 and 5-HT4 receptors and as an antagonist of the 5-HT2 receptors

Information

Cinitapride Hydrogen Tartrate is a gastroprokinetic agent that acts as an agonist of the 5-HT1 and 5-HT4 receptors and as an antagonist of the 5-HT2 receptors

Targets

5-HT1 ; 5-HT2 ; 5-HT4

Specifications

Sinónimos

2Z90GEN540 | Blaston (TN) | LAS 17177 | D07701 | Cinitapride tartrate [MI] | cinitapride tartrate | 1207859-16-2 | HMS3886J05 | AKOS040745025 | Cidine | s5843 | Benzamide, 4-amino-N-(1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl)-2-ethoxy-5-nitro-, (2R,3R)-2,

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Cinitapride Hydrogen Tartrate is a gastroprokinetic agent that acts as an agonist of the 5-HT1 and 5-HT4 receptors and as an antagonist of the 5-HT2 receptors

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

-2.325

hba_count

4

Contagem HBD

4

Ligação rotativa

10

Nomes e identificadores

Pubchem Sid

528775923

Sorrisos canónicos

CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N.C(C(C(=O)O)O)(C(=O)O)O

IUPAC Name

4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(2R,3R)-2,3-dihydroxybutanedioic acid

InChIKey

HVANMRCHFMTSEG-LREBCSMRSA-N

INCHI

1S/C21H30N4O4.C4H6O6/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15;5-1(3(7)8)2(6)4(9)10/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

SMILES isoméricas

CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

Peso molecular

552.57

Reaxy-Rn

8466106

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8466106&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Aminobenzamides Benzamides Aminophenyl ethers Benzoyl derivatives Phenoxy compounds Nitroaromatic compounds Aniline and substituted anilines Beta hydroxy acids and derivatives Sugar acids and derivatives Short-chain hydroxy acids and derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Piperidines Alpha hydroxy acids and derivatives Fatty acids and conjugates Monosaccharides Amino acids and derivatives 1,2-diols Secondary alcohols Secondary carboxylic acid amides Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carboxylic acids Organic oxides Primary amines Hydrocarbon derivatives Organic zwitterions Organic salts Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Nitrophenyl ether - Aminobenzoic acid or derivatives - Aminobenzamide - Benzoic acid or derivatives - Benzamide - Aminophenyl ether - Benzoyl - Phenoxy compound - Nitroaromatic compound - Aniline or substituted anilines - Phenol ether - Short-chain hydroxy acid - Sugar acid - Beta-hydroxy acid - Alkyl aryl ether - Fatty acid - Dicarboxylic acid or derivatives - Monosaccharide - Piperidine - Hydroxy acid - Alpha-hydroxy acid - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Tertiary aliphatic amine - Carboxamide group - Organic nitro compound - Amino acid or derivatives - 1,2-diol - C-nitro compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxoazanium - Amine - Organic oxide - Organic oxygen compound - Organic salt - Carbonyl group - Organic zwitterion - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Alcohol - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene 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

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 59 mg/mL (106.77 mM); Water: 5 mg/mL (9.04 mM); Ethanol: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 59
• DMSO (mM) Solubilidade máxima: 106.773802414174
• Água (mg/mL) Solubilidade máxima: 5
• Água (mM) Solubilidade máxima: 9.04862732323506
• Peso molecular: 552.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 552.243 Da
• Monoisotopic Mass: 552.243 Da
• Topological Polar Surface Area: 228.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

XLogP3