ácido 9-fluorenona-1-carboxílico - ≥98% , CAS No.1573-92-8

CAS: 1573-92-8 Cat. No.: F156676 Peso molecular: 224.22 Beilstein Registry Number: 10(4)3038 Número EC: 216-396-5

GRADE & PURITY ≥98%

Synonyms

F0590 | MLS000849830 | SCHEMBL581124 | 9-Oxo-9H-fluorenecarboxylic acid | N11859 | 9-Oxo-9H-fluorene-1-carboxylicacid | 9H-Fluorenecarboxylic acid, 9-oxo- | 1,6-Dimesyl-D-mannitol | 9-oxofluorene-1-carboxylic acid | W511X6RP5R | CCG-236050 | NCGC00246664-

Storage

Room temperature

Shipped In

Normal

Descripción general

el ácido 9-fluorenona-1-carboxílico se utilizó en la preparación de los isómeros (E)- y (Z)- del 1,1′-dibromobifluorenilideno retorcido.

Specifications

Sinónimos

F0590 | MLS000849830 | SCHEMBL581124 | 9-Oxo-9H-fluorenecarboxylic acid | N11859 | 9-Oxo-9H-fluorene-1-carboxylicacid | 9H-Fluorenecarboxylic acid, 9-oxo- | 1, 6-Dimesyl-D-mannitol | 9-oxofluorene-1-carboxylic acid | W511X6RP5R | CCG-236050 | NCGC00246664-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)C(=O)O
• IUPAC Name: 9-oxofluorene-1-carboxylic acid
• InChIKey: CBEFMGJHEKAMNI-UHFFFAOYSA-N
• INCHI: 1S/C14H8O3/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17/h1-7H,(H,16,17)
• Isómeros SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)C(=O)O
• WGK Alemania: 3
• Peso molecular: 224.22
• Beilstein: 10(4)3038
• Reaxy-Rn: 2372638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2372638&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Aryl ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Aryl ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

Objetivos asociados (no humanos)

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 195.0 to 200.0 °C
• Peso molecular: 224.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 224.047 Da
• Monoisotopic Mass: 224.047 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 17
• 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

Referencias

1. Jin Jingnan, Yao Jun, Liu Wenjuan, Zhang Qingye, Liu Jianli.  (2016)  Fluoranthene degradation and binding mechanism study based on the active-site structure of ring-hydroxylating dioxygenase in Microbacterium paraoxydans JPM1.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  24  (1): (363-371).  [PMID:27722881] [10.1007/s11356-016-7809-4]