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GI-568769 - 10mM in DMSO, high purity , CAS No.62001-32-5
Basic Description
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 Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Inhibitors for p90 Ribosomal S6 Protein Kinase 2
Taxonomic Classification
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.
Product Properties
ALogP
3.744
hba_count
2
HBD Count
1
Rotatable Bond
3
Names and Identifiers
IUPAC Name
N-(benzotriazol-1-ylmethyl)-4-chloroaniline
INCHI
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
InChIKey
PHAXIVPIOCGFIQ-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)Cl
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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