(±)-Hydrobenzoin - ≥98%(GC) , CAS No.655-48-1

CAS: 655-48-1 Cat. No.: P160138 Fórmula: C₁₄H₁₄O₂ Peso molecular: 214.26 Beilstein Registry Number: 6(2)969

GRADE & PURITY ≥98%(GC)

Synonyms

H0815 | SY106437 | EINECS 207-758-3 | Gemixa | N'-Hydroxy-3-(trifluoromethyl)benzene-1-carboximidamide | 1,2-Ethanediol, 1,2-diphenyl-, (R*,R*)-(.+/-.)- | FT-0605349 | MLS001180169 | CHEBI:50013 | AB-131/40897135 | 1, 1,2-diphenyl-, (R*,S*)- | S51HU491WJ

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

H0815 | SY106437 | EINECS 207-758-3 | Gemixa | N'-Hydroxy-3-(trifluoromethyl)benzene-1-carboximidamide | 1,2-Ethanediol, 1,2-diphenyl-, (R*,R*)-(.+/-.)- | FT-0605349 | MLS001180169 | CHEBI:50013 | AB-131/40897135 | 1, 1,2-diphenyl-, (R*,S*)- | S51HU491WJ

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488186912
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186912
• Sonrisas canónicas: C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)O
• IUPAC Name: 1,2-diphenylethane-1,2-diol
• InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N
• INCHI: 1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H
• Isómeros SMILES: C1=CC=C(C=C1)C(C(C2=CC=CC=C2)O)O
• Peso molecular: 214.26
• Beilstein: 6(2)969
• Reaxy-Rn: 2050813
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050813&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzene and substituted derivatives Secondary alcohols 1,2-diols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: a small molecule

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

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

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

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 123 °C
• Peso molecular: 214.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 214.099 Da
• Monoisotopic Mass: 214.099 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 171.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Fei-Feng Mao, Yi-An Wang, Yan Zhou, Ming-Shuai Sun, Wei Hui, Duan-Jian Tao.  (2024)  Ultralow Loading Fe on N-Doped Carbon Nanospheres for Anaerobic Cleavage of C–C Bonds in Biomass Vicinal Diols.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c03304]