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Disperse Blue 106 - analytical standard, high purity , CAS No.12223-01-7
Basic Description
Synonyms
C.I. Disperse Blue 106 | 2-(Ethyl(3-methyl-4-((5-nitrothiazol-2-yl)diazenyl)phenyl)amino)ethanol | 68516-81-4 | 12223-01-7
Specifications & Purity
analytical standard
Shipped In
Normal
Grade
analytical standard
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Thiazoles
Intermediate Tree Nodes
Not available
Direct Parent
Nitrothiazoles
Alternative Parents
Aminotoluenes Aniline and substituted anilines Nitroaromatic compounds Dialkylarylamines 2,5-disubstituted thiazoles Heteroaromatic compounds 1,2-aminoalcohols Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds Primary alcohols
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitroaromatic compound - Nitrothiazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminotoluene - Aniline or substituted anilines - 2,5-disubstituted 1,3-thiazole - Toluene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - 1,2-aminoalcohol - Azo compound - C-nitro compound - Tertiary amine - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alkanolamine - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrothiazoles. These are compounds containing a thiazole ring which bears a nitro 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.
Names and Identifiers
IUPAC Name
2-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethanol
INCHI
InChI=1S/C14H17N5O3S/c1-3-18(6-7-20)11-4-5-12(10(2)8-11)16-17-14-15-9-13(23-14)19(21)22/h4-5,8-9,20H,3,6-7H2,1-2H3
InChIKey
UIHYHADQHHUIOF-UHFFFAOYSA-N
Smiles
CCN(CCO)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C
Isomeric SMILES
CCN(CCO)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C
Alternate CAS
68516-81-4
Molecular Weight
335.38
Reaxy-Rn
29386816
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29386816&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
335.380 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
6
Exact Mass
335.105 Da
Monoisotopic Mass
335.105 Da
Topological Polar Surface Area
135.000 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
420.000
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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F2520439