α-Tetralone - ≥97% , CAS No.529-34-0

CAS: 529-34-0 Cat. No.: T106838 Fórmula: C₁₀H₁₀O Peso molecular: 146.19 Beilstein Registry Number: 607374 Número EC: 208-460-6 PubChem CID: 10724

GRADE & PURITY ≥97%

Synonyms

1(2H)-Naphthalenone, 3,4-dihydro- | 1,2,3,4-Tetrahydronaphthalone | 1-Oxotetralin | 3,4-Dihydro-2H-naphthalen-1-one | EINECS 208-460-6 | EN300-20133 | Q522228 | SY001538 | Tox21_200446 | Z104477014 | BRN 0607374 | 1,2,3,4-Tetrahydronaphthalen-1-one | BBL0

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

1(2H)-Naphthalenone, 3,4-dihydro- | 1,2,3,4-Tetrahydronaphthalone | 1-Oxotetralin | 3,4-Dihydro-2H-naphthalen-1-one | EINECS 208-460-6 | EN300-20133 | Q522228 | SY001538 | Tox21_200446 | Z104477014 | BRN 0607374 | 1,2,3,4-Tetrahydronaphthalen-1-one | BBL0

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged,Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488181174
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181174
• Sonrisas canónicas: C1CC2=CC=CC=C2C(=O)C1
• IUPAC Name: 3,4-dihydro-2H-naphthalen-1-one
• InChIKey: XHLHPRDBBAGVEG-UHFFFAOYSA-N
• INCHI: 1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2
• Isómeros SMILES: C1CC2=CC=CC=C2C(=O)C1
• WGK Alemania: 3
• RTECS: QK4375000
• PubChem CID: 10724
• Peso molecular: 146.19
• Beilstein: 607374
• Reaxy-Rn: 607374

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Aryl alkyl ketone - Aryl ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

Objetivos asociados (humanos)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

HMOX2 Tchem Heme oxygenase 2 (250 Activities)

Discover Target: HMOX2

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

HMOX1 Tchem Heme oxygenase 1 (32 Activities)

Discover Target: HMOX1

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

Objetivos asociados (no humanos)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water
• Sensibilidad: Air Sensitive
• Índice de refracción: 1.568
• Punto de inflamación (°F): 129°C
• Punto de inflamación (°C): 129°C
• Punto de ebullición (°C): 257 °C
• Punto de fusión (°C): 2-7°C
• Peso molecular: 146.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 146.073 Da
• Monoisotopic Mass: 146.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 162.000
• 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

Referencias

1. Shanshan Jie, Congqiang Yang, Yuan Chen, Zhigang Liu.  (2018)  Facile synthesis of ultra-stable Co-N-C catalysts using cobalt porphyrin and peptides as precursors for selective oxidation of ethylbenzene.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2018.08.007]

2. Yuan Chen, Shanshan Jie, Congqiang Yang, Zhigang Liu.  (2017)  Active and efficient Co-N/C catalysts derived from cobalt porphyrin for selective oxidation of alkylaromatics.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2017.04.246]

3. Wu Hua-Lei, Zhang Jian-Dong, Zhang Chao-Feng, Fan Xiao-Jun, Chang Hong-Hong, Wei Wen-Long.  (2016)  Characterization of Four New Distinct ω-Transaminases from Pseudomonas putida NBRC 14164 for Kinetic Resolution of Racemic Amines and Amino Alcohols.  APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY,  181  (3): (972-985).  [PMID:27714638] [10.1007/s12010-016-2263-9]

4. He Liu, Shixi Wang, Meng Xu, Kaiyue Zhang, Qian Gao, Hualei Wang, Dongzhi Wei.  (2024)  Engineering an (R)-selective transaminase for asymmetric synthesis of (R)-3-aminobutanol.  BIOORGANIC CHEMISTRY,      [PMID:38492494] [10.1016/j.bioorg.2024.107264]