Disperse Blue 106 - analytical standard , CAS No.12223-01-7

CAS: 12223-01-7 Cat. No.: D114111 Formule: C₁₄H₁₇N₅O₃S Poids moléculaire: 335.38

GRADE & PURITY Analytical standard

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

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

C.I. Disperse Blue 106 | 2-(Ethyl(3-methyl-4-((5-nitrothiazol-2-yl)diazenyl)phenyl)amino)ethanol | 68516-81-4 | 12223-01-7

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

• Pubchem Sid: 528770129
• Sourires canoniques: CCN(CCO)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C
• IUPAC Name: 2-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethanol
• InChIKey: UIHYHADQHHUIOF-UHFFFAOYSA-N
• 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
• Isomères SMILES: CCN(CCO)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C
• CAS alternatif: 68516-81-4
• Poids moléculaire: 335.38
• Reaxy-Rn: 29386816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29386816&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 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