Diclobutrazol - analytical standard, mixture of stereo isomers , CAS No.75736-33-3

CAS: 75736-33-3 Cat. No.: D114489 Summenformel: C₁₅H₁₉Cl₂N₃O Molekulargewicht: 328.24 EG-Nummer: 620-436-0

QUALITÄT & REINHEIT Analytical standard, mixture of stereo isomers

Synonyms

1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol|1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-|1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol #|Diclobutrazole|alpha-tert-Butyl-beta-((2,4-dichlorophenyl)methyl)-1H-1,2,4-triazol-1-ethanol|PP296|Vigil|Pesticide6_Diclobutrazol_C15H19Cl2N3O_1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol|ALPHA-TERT-BUTYL-BETA-[(2,4-DICHLOROPHENYL)METHYL]-1H-1,2,4-TRIAZOL-1-ETHANOL|Diclobutrazol [BSI:ISO]|1H-1,2,4-Triazole-1-ethanol, .beta.-[(2,4-dichlorophenyl)methyl]-.alpha.-(1,1-dimethylethyl)-, (.alpha.R,.beta.R)-rel-|Dichlobutrazol|1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol|1H-1,2,4-Triazole-1-ethanol, .beta.-((2,4-dichlorophenyl)methyl)-.alpha.-(1,1-dimethylethyl)-,(R*,R*)-(.+/-.)-|DICLOBUTRAZOL

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol | 1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methyl)-alpha-(1,1-dimethylethyl)- | 1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol # | Diclobutrazole | alpha-tert-Butyl-beta-((2,4-dichlorophenyl)methyl)-1H-1,2,4-triazol-1-ethanol | PP Show more

Spezifikationen & Reinheit

analytical standard, mixture of stereo isomers

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

528775179

Kanonisches Lächeln

CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O

IUPAC Name

1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

InChIKey

URDNHJIVMYZFRT-UHFFFAOYSA-N

INCHI

1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3

Isomere SMILES

CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O

WGK Deutschland

2

RTECS

XZ4804000

UN-Nummer

3077

Molekulargewicht

328.24

Reaxy-Rn

809075

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=809075&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Dichlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Amphetamine or derivatives - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• External Descriptors: Conazole fungicides

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

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): >100 °C
• Flammpunkt (°C): >100°C
• Molekulargewicht: 328.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 327.091 Da
• Monoisotopic Mass: 327.091 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1