Kevetrin hydrochloride - 10mM in DMSO , CAS No.66592-89-0

CAS: 66592-89-0 Cat. No.: K425351 Formula: C₅H₉N₃S · HCl Peso molecolare: 179.67 Numero EC: 962-513-4

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

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

Sinonimi

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

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

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

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

1.105

Conteggio HBD

1

Legame rotabile

4

Nomi e identificatori

Pubchem Sid

528773761

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mg/mL) Solubilità massima: 36
• DMSO (mM) Solubilità massima: 200.36734012356
• Acqua (mg/mL) Solubilità massima: 36
• Acqua (mM) Solubilità massima: 200.36734012356
• Peso molecolare: 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