CL-423237 - 10mM in DMSO , CAS No.91215-17-7

CAS: 91215-17-7 Cat. No.: C426877 Peso molecular: 206.31 Número EC: 100-336-9

GRADE & PURITY 10mM in DMSO

Synonyms

(4,5-Dihydro-thiazol-2-yl)-phenethyl-amine | MLS001174248 | DTXSID40368530 | WAY-106577 | SCHEMBL2017733 | N-Phenethyl-4,5-dihydrothiazol-2-amine | 3-tert-Butoxycarbonylamino-5-tert-butylthiophene-2-carboxylicacid | N-(2-phenylethyl)-4,5-dihydro-1,3-thiaz

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Antimicrobial activity

Specifications

Sinónimos

(4, 5-Dihydro-thiazol-2-yl)-phenethyl-amine | MLS001174248 | DTXSID40368530 | WAY-106577 | SCHEMBL2017733 | N-Phenethyl-4, 5-dihydrothiazol-2-amine | 3-tert-Butoxycarbonylamino-5-tert-butylthiophene-2-carboxylicacid | N-(2-phenylethyl)-4, 5-dihydro-1, 3-thiaz

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Propiedades del producto

• ALogP: -1.213
• hba_count: 5
• Recuento HBD: 3
• Enlace rotable: 4

Nombres e identificadores

• Sonrisas canónicas: C1CSC(=N1)NCCC2=CC=CC=C2
• IUPAC Name: N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
• InChIKey: WMGJVTLPBGGVBQ-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2S/c1-2-4-10(5-3-1)6-7-12-11-13-8-9-14-11/h1-5H,6-9H2,(H,12,13)
• Isómeros SMILES: C1CSC(=N1)NCCC2=CC=CC=C2
• Peso molecular: 206.31
• Reaxy-Rn: 975481
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=975481&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thiazolines Isothioureas Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Meta-thiazoline - Isothiourea - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 206.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 206.088 Da
• Monoisotopic Mass: 206.088 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 197.000
• 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: 1