Paclobutrazol solution - analytical standard, 10ug/ml in methanol , CAS No.76738-62-0

CAS: 76738-62-0 Cat. No.: P109934 Fórmula: C₁₅H₂₀ClN₃O Peso molecular: 293.79 Número CE: 616-379-6

GRADE & PURITY Analytical standard, 10ug/ml in methanol

Synonyms

CHEBI:139345 | Paclobutrazol 100 microg/mL in Acetonitrile | ?-tert-Butyl-?-(4-chlorobenzyl)-1H-1,2,4-triazole-1-ethanol (Paclobutrazol) | alpha-tert-Butyl-beta-(4-chlorobenzyl)-1H-1,2,4-triazole-1-ethanol | Paclobutrazol 1000 microg/mL in Acetone | Paclo

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Sinónimos

CHEBI:139345 | Paclobutrazol 100 microg/mL in Acetonitrile | ?-tert-Butyl-?-(4-chlorobenzyl)-1H-1,2,4-triazole-1-ethanol (Paclobutrazol) | alpha-tert-Butyl-beta-(4-chlorobenzyl)-1H-1,2,4-triazole-1-ethanol | Paclobutrazol 1000 microg/mL in Acetone | Paclo

Especificações e pureza

analytical standard, 10ug/ml in methanol

Condições de armazenamento de armazenamento

Desiccated,Room temperature

Enviado em

Normal

Grau

Analytical standard

Nomes e identificadores

Pubchem Sid

528771224

Sorrisos canónicos

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

IUPAC Name

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

InChIKey

RMOGWMIKYWRTKW-KGLIPLIRSA-N

INCHI

1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m1/s1

SMILES isoméricas

CC(C)(C)[C@H]([C@@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O

Número UN

1325

Peso molecular

293.79

Reaxy-Rn

885218

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=885218&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Chlorobenzenes 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 - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: 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: 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

Propriedades químicas e físicas

• Sensibilidade: Light sensitive.
• Ponto de fusão (°C): 165-166°C
• Peso molecular: 293.790 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 293.129 Da
• Monoisotopic Mass: 293.129 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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