Cinitapride Hydrogen Tartrate - 10mM in DMSO , CAS No.1207859-16-2

CAS: 1207859-16-2 Cat. No.: C420912 Formula: C₂₅H₃₆N₄O₁₀ Peso molecolare: 552.57

GRADE & PURITY 10mM in DMSO

Synonyms

cinitapride tartrate|Cidine|Cinitapride hydrogen tartrate|1207859-16-2|Cinitapride tartrate [MI]|LAS-17177|UNII-2Z90GEN540|2Z90GEN540|Benzamide, 4-amino-N-(1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl)-2-ethoxy-5-nitro-, (2R,3R)-2,3-dihydroxybutanedioate (1:

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

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

Sinonimi

cinitapride tartrate | Cidine | Cinitapride hydrogen tartrate | 1207859-16-2 | Cinitapride tartrate [MI] | LAS-17177 | UNII-2Z90GEN540 | 2Z90GEN540 | Benzamide, 4-amino-N-(1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl)-2-ethoxy-5-nitro-, (2R,3R)-2,3-dihydroxybutanedioate (1:

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

ALogP

-2.325

hba_count

4

Conteggio HBD

4

Legame rotabile

10

Nomi e identificatori

Pubchem Sid

528775924

Sorrisi canonici

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

Isomeri SMILES

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 molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mg/mL) Solubilità massima: 59
• DMSO (mM) Solubilità massima: 106.773802414174
• Acqua (mg/mL) Solubilità massima: 5
• Acqua (mM) Solubilità massima: 9.04862732323506
• Peso molecolare: 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