DASB - ≥95% , CAS No.627490-01-1

CAS: 627490-01-1 Cat. No.: B669100 分子式: C₁₆H₁₇N₃S 分子量: 283.39

GRADE & PURITY ≥95%

Synonyms

DASB | Benzonitrile, 3-amino-4-((2-((dimethylamino)methyl)phenyl)thio)- | UNII-PP549Z0645 | 3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-benzonitrile | PP549Z0645 | 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile | DTXSID001027386 | BD

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

同義語

DASB | Benzonitrile, 3-amino-4-((2-((dimethylamino)methyl)phenyl)thio)- | UNII-PP549Z0645 | 3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-benzonitrile | PP549Z0645 | 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile | DTXSID001027386 | BD

仕様と純度

≥95%

保管条件

Store at 2-8°C,Protected from light,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%

製品の性質

• ALogP: 2.9

名前と識別子

• パブケム・シド: 528764089
• カノニカル・スマイル: CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)C#N)N
• IUPAC Name: 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile
• InChIKey: UVWLEPXXYOYDGR-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
• 異性体SMILES: CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)C#N)N
• 分子量: 283.39
• Reaxy-Rn: 8699082
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8699082&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • 分類 Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• 分類: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Phenylmethylamines Benzylamines Benzonitriles Aniline and substituted anilines Aralkylamines Trialkylamines Sulfenyl compounds Nitriles Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Benzonitrile - Benzylamine - Aniline or substituted anilines - Phenylmethylamine - Thiophenol ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Sulfenyl compound - Nitrile - Carbonitrile - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 283.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 283.114 Da
• Monoisotopic Mass: 283.114 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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