WAY-324512 - 10mM in DMSO , CAS No.939052-77-4

CAS: 939052-77-4 Cat. No.: W427001 Formula: C₁₆H₁₂ClN₃O Peso molecolare: 297.74 PubChem CID: 5293994

QUALITÀ & PUREZZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

glucokinase activator

Specifiche

Specifiche e purezza

10mM in DMSO

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

4.025

Conteggio HBD

2

Legame rotabile

3

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C(=C1)C=CC2=NC(=NN2)C3=CC=CC=C3O)Cl

IUPAC Name

2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol

InChIKey

LSKNRKSFPNUJLE-MDZDMXLPSA-N

INCHI

1S/C16H12ClN3O/c17-13-7-3-1-5-11(13)9-10-15-18-16(20-19-15)12-6-2-4-8-14(12)21/h1-10,21H,(H,18,19,20)/b10-9+

Isomeri SMILES

C1=CC=C(C(=C1)/C=C/C2=NC(=NN2)C3=CC=CC=C3O)Cl

PubChem CID

5293994

Peso molecolare

297.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Styrenes Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Styrene - Chlorobenzene - Halobenzene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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 (mM) Solubilità massima: 10
• Peso molecolare: 297.740 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 297.067 Da
• Monoisotopic Mass: 297.067 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 365.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1