Paclobutrazol - analytical standard, ≥99% , CAS No.76738-62-0

CAS: 76738-62-0 Cat. No.: P109932 Molecular Weight: 293.79 EC Number: 616-379-6

GRADE & PURITY Analytical standard, ≥99%

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

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

Specifications & Purity

analytical standard, ≥99%

Storage

Desiccated, Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504757425
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757425
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)(C)[C@H]([C@@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
• UN Number: 1325
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Melt Point(°C): 165-166°C
• Molecular Weight: 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

References

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