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

CAS: 76738-62-0 Cat. No.: P109934 분자식: C₁₅H₂₀ClN₃O 분자량: 293.79 EC 번호: 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

동의어

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

사양 및 순도

analytical standard, 10ug/ml in methanol

보관 조건

Desiccated,Room temperature

배송

Normal

등급

분석 표준물질

이름과 식별자

Pubchem Sid

528771224

정식 스마일

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

이성체 SMILES

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

UN 번호

1325

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Light sensitive.
• 녹는점(°C): 165-166°C
• 분자량: 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