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

CAS: 62001-32-5 Cat. No.: G425131 Molecular Weight: 258.71 EC Number: 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

Overview

Inhibitors for p90 Ribosomal S6 Protein Kinase 2

Specifications

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

Specifications & Purity

10mM in DMSO

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: 3.744
• hba_count: 2
• HBD Count: 1
• Rotatable Bond: 3

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)Cl
• Molecular Weight: 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
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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