Metconazole Solution in Methanol - 1000μg/mL in Methanol, uncertainty 2% , CAS No.125116-23-6

CAS: 125116-23-6 Cat. No.: BWY397772 Summenformel: C₁₇H₂₂ClN₃O Molekulargewicht: 319.83 EG-Nummer: 603-031-3

GRADE & PURITY 1000μg/mL in Methanol, uncertainty 2%

Synonyms

Metconazole|125116-23-6|5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol|DTXSID4034497|CHEBI:81773|Cyclopentanol, 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-|Metconazole 10 microg/mL in Cycl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

Metconazole | 125116-23-6 | 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol | DTXSID4034497 | CHEBI:81773 | Cyclopentanol, 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)- | Metconazole 10 microg/mL in Cycl

Spezifikationen & Reinheit

1000μg/mL in Methanol, uncertainty 2%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Pubchem Sid

528773597

Kanonisches Lächeln

CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C

IUPAC Name

5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

InChIKey

XWPZUHJBOLQNMN-UHFFFAOYSA-N

INCHI

1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3

Isomere SMILES

CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C

UN-Nummer

3077

Molekulargewicht

319.83

Reaxy-Rn

8333708

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8333708&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoids and derivatives
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Chlorobenzenes Cyclopentanols Aryl chlorides Triazoles Tertiary alcohols Heteroaromatic compounds Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic monoterpenoid - 11-noriridane monoterpenoid - Monocyclic monoterpenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Cyclopentanol - Benzenoid - 1,2,4-triazole - Tertiary alcohol - Azole - Cyclic alcohol - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
• 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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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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Rhodotorula mucilaginosa (339 Activities)

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Rattus norvegicus (775804 Activities)

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Botrytis cinerea (4183 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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Fusarium graminearum (1554 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 319.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 319.145 Da
• Monoisotopic Mass: 319.145 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 384.000
• 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