Fenpropidin - analytical standard , CAS No.67306-00-7

CAS: 67306-00-7 Cat. No.: F114476 Molecular Weight: 273.46 Beilstein Registry Number: 5336091 EC Number: 614-049-6

GRADE & PURITY Analytical standard

Synonyms

DB12728 | Ro-12-3049 | Ro12-3049 | 3P6DG2B57G | BDBM50487255 | FENPROPIDIN [MI] | Fenpropidine [ISO-French] | 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine | BEP1A791CI | 1-(3-(4-(tert-butyl)phenyl)-2-methylpropyl)piperidine | DTXSID9058157 | Fenpro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DB12728 | Ro-12-3049 | Ro12-3049 | 3P6DG2B57G | BDBM50487255 | FENPROPIDIN [MI] | Fenpropidine [ISO-French] | 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine | BEP1A791CI | 1-(3-(4-(tert-butyl)phenyl)-2-methylpropyl)piperidine | DTXSID9058157 | Fenpro

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2
• IUPAC Name: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine
• InChIKey: MGNFYQILYYYUBS-UHFFFAOYSA-N
• INCHI: 1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
• Isomeric SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2
• RTECS: TM7292000
• Molecular Weight: 273.46
• Beilstein: 5336091
• Reaxy-Rn: 1245248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1245248&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Aralkylamines Piperidines Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Aralkylamine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Pesticides

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)

POLK Tbio DNA polymerase kappa (8653 Activities)

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TM7SF2 Tbio Delta(14)-sterol reductase (2 Activities)

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Associated Targets(non-human)

Aspergillus niger (16508 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Nakaseomyces glabratus (9108 Activities)

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Candida tropicalis (8381 Activities)

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Puccinia recondita (281 Activities)

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Blumeria graminis (462 Activities)

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Botrytis cinerea (4183 Activities)

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100283632 Cycloeucalenol cycloisomerase (11 Activities)

Discover Target: 100283632

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Sterol-8,7-isomerase (11 Activities)

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Pseudoperonospora cubensis (1623 Activities)

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Liver microsome (341 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 100℃
• Molecular Weight: 273.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 273.246 Da
• Monoisotopic Mass: 273.246 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 264.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Haoyu Lei, Yuling Hu, Gongke Li.  (2018)  Magnetic poly(phenylene ethynylene) conjugated microporous polymer microspheres for bactericides enrichment and analysis by ultra-high performance liquid chromatography-tandem mass spectrometry.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30384964] [10.1016/j.chroma.2018.10.043]