Monastrol - ≥98% , CAS No.329689-23-8

CAS: 329689-23-8 Cat. No.: M274759 Fórmula: C₁₄H₁₆N₂O₃S₂ Peso molecular: 292.35

CALIDAD & PUREZA ≥98%

Synonyms

1,2,3,4-Tetrahydro-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-5-pyrimidinecarboxylicacidethylester | (±)-Monastrol | 6-Methyl-4-(3-hydroxyphenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Store at -20°C. It is important to note that this product is reported to be light sensitive. Store In the Dark. Store under desiccating conditions.

Especificaciones

Sinónimos

1,2,3,4-Tetrahydro-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-5-pyrimidinecarboxylicacidethylester | (±)-Monastrol | 6-Methyl-4-(3-hydroxyphenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Potent and cell permeable mitosis inhibitor. Arrests cellular mitosis through kinesin Eg5 inhibition (IC 50 = 14 μM). Also slows ADP release, changes Eg5 conformation and alters Eg5 interactions with microtubules.

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C,Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488194127

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194127

Sonrisas canónicas

CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C

IUPAC Name

ethyl 4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

InChIKey

LOBCDGHHHHGHFA-UHFFFAOYSA-N

INCHI

1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)

Isómeros SMILES

CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C

Peso molecular

292.35

Reaxy-Rn

8495831

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8495831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Hydropyrimidines
          • Level6 Hydropyrimidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Hydropyrimidines
• Direct Parent: Hydropyrimidine carboxylic acids and derivatives
• Alternative Parents: Pyrimidinethiones 2-Thiopyrimidines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous amides Enoate esters Thioureas Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - 2-thiopyrimidine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Thiopyrimidine - Phenol - Pyrimidinethione - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Thiourea - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid group.
• External Descriptors: ethyl ester - phenols - thioureas - enoate ester

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

Objetivos asociados (humanos)

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• Sensibilidad: light sensitive
• Peso molecular: 292.360 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 292.088 Da
• Monoisotopic Mass: 292.088 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 329689-23-8, the molecular formula is C14H16N2O3S, and the molecular weight is 292.35 g/mol. InChIKey LOBCDGHHHHGHFA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.