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N,N-Dimethylbenzotriazolemethanamine, mixture of Bt1 and Bt2 isomers - 97%, high purity , CAS No.1210522-68-1
Basic Description
Synonyms
N N-DIMETHYLBENZOTRIAZOLEMETHANAMINE | 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine | AKOS024386618 | 1210522-68-1 | Benzotriazol-1-ylmethyl-dimethyl-amine | ST51038417 | 1-(1H-Benzo[d][1,2,3]triazol-1-yl)-N,N-dimethylmethanamine | SCHEMBL283984 | N,N-di
Specifications & Purity
≥97%
Product Description
Description
Reactant for:Baylis-Hillman reactionCycloaddiion reactionsAminoalkylation of cyclic and acyclic alkyl vinyl ethersThermolysis in aqueous formic acid
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzotriazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzotriazoles
Alternative Parents
Benzenoids Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzotriazole - Benzenoid - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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.
Names and Identifiers
IUPAC Name
1-(benzotriazol-1-yl)-N,N-dimethylmethanamine
INCHI
InChI=1S/C9H12N4/c1-12(2)7-13-9-6-4-3-5-8(9)10-11-13/h3-6H,7H2,1-2H3
InChIKey
QABYBLFTBSCYHR-UHFFFAOYSA-N
Smiles
CN(C)CN1C2=CC=CC=C2N=N1
Isomeric SMILES
CN(C)CN1C2=CC=CC=C2N=N1
WGK Germany
3
Molecular Weight
176.22
Reaxy-Rn
162131
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=162131&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
176.220 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
176.106 Da
Monoisotopic Mass
176.106 Da
Topological Polar Surface Area
34.000 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
171.000
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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