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

CAS: 66592-89-0 Cat. No.: K425351 Molecular Weight: 179.67 EC Number: 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

Overview

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

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

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 1.105
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C(CC#N)CSC(=N)N.Cl
• Molecular Weight: 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
    • Class Isothioureas

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: 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

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 36
• DMSO(mM) Max Solubility: 200.36734012356
• Water(mg / mL) Max Solubility: 36
• Water(mM) Max Solubility: 200.36734012356
• Molecular Weight: 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