WAY-658675 - 10mM in DMSO , CAS No.545382-94-3

CAS: 545382-94-3 Cat. No.: W424648 분자식: C₁₆H₁₇ClN₄O 분자량: 316.79 PubChem CID: 5163593

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

insecticides or fungicides

Specifications

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

• ALogP: 2.314
• 회전 가능한 결합: 3

이름과 식별자

• Pubchem Sid: 528768413
• 정식 스마일: C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC=C(C=C3)Cl
• IUPAC Name: 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• InChIKey: ONKTTXQXYKXKQV-UHFFFAOYSA-N
• INCHI: 1S/C16H17ClN4O/c17-14-4-2-13(3-5-14)12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12H2
• 이성체 SMILES: C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC=C(C=C3)Cl
• PubChem CID: 5163593
• 분자량: 316.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Phenylacetamides Dialkylarylamines Chlorobenzenes Aminopyrimidines and derivatives Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylacetamide - Dialkylarylamine - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• External Descriptors: Not available

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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 316.780 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 316.109 Da
• Monoisotopic Mass: 316.109 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 359.000
• 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