GI-568769 - 10mM in DMSO , CAS No.62001-32-5

CAS: 62001-32-5 Cat. No.: G425131 Formule: C₁₃H₁₁ClN₄ Poids moléculaire: 258.71 Numéro CE: 125-941-5

GRADE & PURITY 10mM in DMSO

Synonyms

62001-32-5|N-(1H-benzotriazol-1-ylmethyl)-4-chloroaniline|Benzotriazol-1-ylmethyl-(4-chloro-phenyl)-amine|N-[(1H-1,2,3-benzotriazol-1-yl)methyl]-4-chloroaniline|N-(1H-1,2,3-BENZOTRIAZOL-1-YLMETHYL)-4-CHLOROANILINE|N-(benzotriazol-1-ylmethyl)-4-chloroanili

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Inhibitors for p90 Ribosomal S6 Protein Kinase 2

Specifications

Synonymes

62001-32-5 | N-(1H-benzotriazol-1-ylmethyl)-4-chloroaniline | Benzotriazol-1-ylmethyl-(4-chloro-phenyl)-amine | N-[(1H-1,2,3-benzotriazol-1-yl)methyl]-4-chloroaniline | N-(1H-1,2,3-BENZOTRIAZOL-1-YLMETHYL)-4-CHLOROANILINE | N-(benzotriazol-1-ylmethyl)-4-chloroanili

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

3.744

hba_count

2

Nombre de HBD

1

Liaison rotative

3

Noms et identifiants

Pubchem Sid

528764601

Sourires canoniques

C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)Cl

IUPAC Name

N-(benzotriazol-1-ylmethyl)-4-chloroaniline

InChIKey

PHAXIVPIOCGFIQ-UHFFFAOYSA-N

INCHI

1S/C13H11ClN4/c14-10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2

Isomères SMILES

C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)Cl

Poids moléculaire

258.71

Reaxy-Rn

535485

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=535485&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Phenylalkylamines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Phenylalkylamine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azole - Triazole - 1,2,3-triazole - Secondary amine - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 258.700 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 258.067 Da
• Monoisotopic Mass: 258.067 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 268.000
• 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