Pretilachlor - ≥95% , CAS No.51218-49-6

CAS: 51218-49-6 Cat. No.: P140390 Molecular Weight: 311.85 Beilstein Registry Number: 2754162 EC Number: 610-630-3

GRADE & PURITY ≥95%

Synonyms

Acetamide, 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)- | Pretilachlor [ISO] | PRETILACHLOR [MI] | D92176 | 2-Chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide # | Xanthosine hydrate | 2-(Trifluoromethyl)-DL-lactic acid | CG 113 | P1967 | Pre

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Acetamide, 2-chloro-N-(2, 6-diethylphenyl)-N-(2-propoxyethyl)- | Pretilachlor [ISO] | PRETILACHLOR [MI] | D92176 | 2-Chloro-N-(2, 6-diethylphenyl)-N-(2-propoxyethyl)acetamide # | Xanthosine hydrate | 2-(Trifluoromethyl)-DL-lactic acid | CG 113 | P1967 | Pre

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl
• IUPAC Name: 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide
• InChIKey: YLPGTOIOYRQOHV-UHFFFAOYSA-N
• INCHI: 1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
• Isomeric SMILES: CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl
• WGK Germany: 2
• RTECS: AB5427000
• UN Number: 3082
• Molecular Weight: 311.85
• Beilstein: 2754162
• Reaxy-Rn: 2754162
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2754162&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Tertiary carboxylic acid amides Chloroacetamides Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Alkyl chloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• External Descriptors: Anilide herbicides

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)

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Molecular Weight: 311.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 311.165 Da
• Monoisotopic Mass: 311.165 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 287.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

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