Pyribencarb - analytical standard , CAS No.799247-52-2

CAS: 799247-52-2 Cat. No.: P120472 Formule: C₁₈H₂₀ClN₃O₃ Poids moléculaire: 361.82 Numéro CE: 812-143-3

GRADE & PURITY Analytical standard

Synonyms

Pyribencarb|799247-52-2|Pyribencarb [ISO]|UNII-49UMA0976P|49UMA0976P|CHEBI:83261|Methyl 2-chloro-5-(1-(((6-methylpyridin-2-yl)methoxy)imino)ethyl)benzylcarbamate|methyl (2-chloro-5-{(1E)-N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate|methy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Pyribencarb | 799247-52-2 | Pyribencarb [ISO] | UNII-49UMA0976P | 49UMA0976P | CHEBI:83261 | Methyl 2-chloro-5-(1-(((6-methylpyridin-2-yl)methoxy)imino)ethyl)benzylcarbamate | methyl (2-chloro-5-{(1E)-N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate | methy

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

Sourires canoniques

CC1=NC(=CC=C1)CON=C(C)C2=CC(=C(C=C2)Cl)CNC(=O)OC

IUPAC Name

methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methylpyridin-2-yl)methoxy]carbonimidoyl]phenyl]methyl]carbamate

InChIKey

CRFYLQMIDWBKRT-LPYMAVHISA-N

INCHI

1S/C18H20ClN3O3/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3/h4-9H,10-11H2,1-3H3,(H,20,23)/b22-13+

Isomères SMILES

CC1=NC(=CC=C1)CO/N=C(\C)/C2=CC(=C(C=C2)Cl)CNC(=O)OC

Poids moléculaire

361.82

Reaxy-Rn

19138278

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19138278&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Methylpyridines Aryl chlorides Methylcarbamates Heteroaromatic compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Methylpyridine - Aryl chloride - Aryl halide - Pyridine - Methylcarbamate - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: carbamate ester - methylpyridines - oxime O-ether - monochlorobenzenes - carbamate fungicide

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

Cibles associées (non humaines)

Botrytis cinerea (4183 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 361.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 361.119 Da
• Monoisotopic Mass: 361.119 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 461.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1