cis-Atovaquone , CAS No.137732-39-9

CAS: 137732-39-9 Cat. No.: C343367 Formula: C₂₂H₁₉ClO₃ Peso molecolare: 366.84 Numero EC: 689-795-9

Synonyms

ATOVAQUONE [MI] | 2-(TRANS-4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-HYDROXY-1,4-NAPHTHALENEDIONE | Atovaquona | cis-Atovaquone | ATOVAQUONE [USAN] | CIS-ATOVAQUONE (RACEMIC) | Hexyl salicylic acid | KUCQYCKVKVOKAY-CTYIDZIISA-N | SpecPlus_000686 | trans-2-(4-(4-chl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

ATOVAQUONE [MI] | 2-(TRANS-4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-HYDROXY-1,4-NAPHTHALENEDIONE | Atovaquona | cis-Atovaquone | ATOVAQUONE [USAN] | CIS-ATOVAQUONE (RACEMIC) | Hexyl salicylic acid | KUCQYCKVKVOKAY-CTYIDZIISA-N | SpecPlus_000686 | trans-2-(4-(4-chl

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O

IUPAC Name

3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione

InChIKey

BSJMWHQBCZFXBR-UHFFFAOYSA-N

INCHI

1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2

Isomeri SMILES

C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O

Peso molecolare

366.84

Reaxy-Rn

21564253

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21564253&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Naphthols and derivatives Quinones Aryl ketones Chlorobenzenes Aryl chlorides Vinylogous acids Enols Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - 1-naphthol - Quinone - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Vinylogous acid - Ketone - Cyclic ketone - Enol - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 366.800 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 366.102 Da
• Monoisotopic Mass: 366.102 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 595.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 137732-39-9, the molecular formula is C22H19ClO3, and the molecular weight is 366.84 g/mol. InChIKey BSJMWHQBCZFXBR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.