Procymidone solution in methanol - 1000μg/mL in methanol，Uncertainty 2% , CAS No.32809-16-8

CAS: 32809-16-8 Cat. No.: BWY395814 Formula: C₁₃H₁₁Cl₂NO₂ Molecular Weight: 284.14 Beilstein Registry Number: 1539058 EC Number: 251-233-1

GRADE & PURITY 1000μg/mL in methanol，Uncertainty 2%

Synonyms

5-methoxy-2-(trifluoromethyl)-Benzoic acid | AS-75497 | InChI=1/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 | AB00078702-01 | NCGC00091017-02 | NCGC00257305-01 | DTXSID9033923 | HMS3073A16 | Procymidone 10 microg/mL

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-methoxy-2-(trifluoromethyl)-Benzoic acid | AS-75497 | InChI=1/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 | AB00078702-01 | NCGC00091017-02 | NCGC00257305-01 | DTXSID9033923 | HMS3073A16 | Procymidone 10 microg/mL

Specifications & Purity

1000μg/mL in methanol，Uncertainty 2%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Canonical Smiles

CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C

IUPAC Name

3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

InChIKey

QXJKBPAVAHBARF-UHFFFAOYSA-N

INCHI

1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

Isomeric SMILES

CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C

WGK Germany

2

RTECS

GZ2150000

Molecular Weight

284.14

Beilstein

1539058

Reaxy-Rn

1539058

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1539058&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrrolidines Piperidinediones Dichlorobenzenes Delta lactams Pyrrolidine-2-ones Aryl chlorides N-substituted carboxylic acid imides Pyrroles Dicarboximides Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Organochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - 1-phenylpyrrolidine - 1,3-dichlorobenzene - Piperidinedione - Chlorobenzene - Delta-lactam - Halobenzene - Piperidinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Pyrrolidine - Pyrrole - Dicarboximide - Lactam - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organopnictogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• External Descriptors: Dicarboximide 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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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Lymphoblastoid cell (5959 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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Associated Targets(non-human)

Phytophthora capsici (336 Activities)

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Blumeria graminis (462 Activities)

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Botrytis cinerea (4183 Activities)

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Alternaria alternata (757 Activities)

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Fusarium culmorum (260 Activities)

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Phytophthora cactorum (113 Activities)

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Rhizoctonia solani (2251 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Neofusicoccum australe (78 Activities)

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Pestalotiopsis microspora (57 Activities)

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Diplodia mutila (102 Activities)

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Neofusicoccum luteum (172 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• x_flash_point_drop_fahrenheit: >100 °C
• x_flash_point_drop_centigrade: >100°C
• Molecular Weight: 284.130 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 283.017 Da
• Monoisotopic Mass: 283.017 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 405.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 32809-16-8, the molecular formula is C13H11Cl2NO2, and the molecular weight is 284.14 g/mol. InChIKey QXJKBPAVAHBARF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.