Kevetrin hydrochloride - ≥99% , CAS No.66592-89-0

CAS: 66592-89-0 Cat. No.: K413339 Formule: C₅H₉N₃S · HCl Poids moléculaire: 179.67 Numéro CE: 962-513-4

GRADE & PURITY ≥99%

Synonyms

Carbamimidothioic acid, 3-cyanopropyl ester, monohydrochloride | EX-A627 | AS-71143 | s5811 | 66592-89-0 (HCl) | HY-16271 | KEVETRIN | Kevetrin, nsc 525990 | N11407 | 4-Isothioureidobutyronitrile hydrochloride;thioureidobutyronitrile hydrochloride;thioure

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

Kevetrin hydrochloride Kevetrin hydrochloride (Thioureidobutyronitrile) is a water-soluble, small molecule and activator of the tumor suppressor protein p53 , with potential antineoplastic activity.

Specifications

Synonymes

Carbamimidothioic acid, 3-cyanopropyl ester, monohydrochloride | EX-A627 | AS-71143 | s5811 | 66592-89-0 (HCl) | HY-16271 | KEVETRIN | Kevetrin, nsc 525990 | N11407 | 4-Isothioureidobutyronitrile hydrochloride;thioureidobutyronitrile hydrochloride;thioure

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

Kevetrin hydrochloride (Thioureidobutyronitrile) is a water-soluble, small molecule and activator of the tumor suppressor protein p53, with potential antineoplastic activity.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥99%

Propriétés du produit

ALogP

1.105

Nombre de HBD

1

Liaison rotative

4

Noms et identifiants

Pubchem Sid

504770920

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770920

Sourires canoniques

C(CC#N)CSC(=N)N.Cl

IUPAC Name

3-cyanopropyl carbamimidothioate;hydrochloride

InChIKey

NCXJZJFDQMKRKM-UHFFFAOYSA-N

INCHI

1S/C5H9N3S.ClH/c6-3-1-2-4-9-5(7)8;/h1-2,4H2,(H3,7,8);1H

Isomères SMILES

C(CC#N)CSC(=N)N.Cl

Poids moléculaire

179.67

Reaxy-Rn

3689214

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3689214&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Isothioureas

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Isothioureas
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothioureas
• Alternative Parents: Sulfenyl compounds Nitriles Carboximidamides Imines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiourea - Sulfenyl compound - Carboximidamide - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Imine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).
• 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

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 36 mg/mL (200.36 mM); Water: 36 mg/mL (200.36 mM); Ethanol: 21 mg/mL (116.88 mM)
• DMSO (mg/mL) Solubilité maximale: 36
• DMSO (mM) Solubilité maximale: 200.36734012356
• Eau (mg/mL) Solubilité maximale: 36
• Eau (mM) Solubilité maximale: 200.36734012356
• Poids moléculaire: 179.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 179.028 Da
• Monoisotopic Mass: 179.028 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 134.000
• 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: 2

XLogP3