4-Benzylideneaminophenol - ≥98% , CAS No.588-53-4

CAS: 588-53-4 Cat. No.: B152811 分子式: C₁₃H₁₁NO 分子量: 197.24 EC番号: 209-620-8

GRADE & PURITY ≥98%

Synonyms

Benzylidene-4-hydroxyaniline | 4-[(phenylmethylene)amino]phenol | 4-(Benzylideneamino)phenol | Phenol, 4-[(E)-(phenylmethylene)amino]- | 4-(Benzalamino)phenol | N-Benzylidene-4-hydroxyaniline | 4-Benzylideneaminophenol | 4-Hydroxy-N-benzylideneaniline | 4

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Benzylidene-4-hydroxyaniline | 4-[(phenylmethylene)amino]phenol | 4-(Benzylideneamino)phenol | Phenol, 4-[(E)-(phenylmethylene)amino]- | 4-(Benzalamino)phenol | N-Benzylidene-4-hydroxyaniline | 4-Benzylideneaminophenol | 4-Hydroxy-N-benzylideneaniline | 4

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488181362

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488181362

カノニカル・スマイル

C1=CC=C(C=C1)C=NC2=CC=C(C=C2)O

IUPAC Name

4-(benzylideneamino)phenol

InChIKey

BVTLIIQDQAUXOI-UHFFFAOYSA-N

INCHI

1S/C13H11NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-10,15H

異性体SMILES

C1=CC=C(C=C1)C=NC2=CC=C(C=C2)O

RTECS

SJ7650000

分子量

197.24

Reaxy-Rn

2209415

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209415&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Benzene and substituted derivatives Shiff bases Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Shiff base - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• 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

関連ターゲット（人間）

HepG2 (196354 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 184.0-187.0 °C
• 分子量: 197.230 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 197.084 Da
• Monoisotopic Mass: 197.084 Da
• Topological Polar Surface Area: 32.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 201.000
• 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