3-(4-(4-Chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione

HCID 74989
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Grundinformationen

CAS
137732-39-9
Standard-SMILES
O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1
InChIKey
BSJMWHQBCZFXBR-UHFFFAOYSA-N
Summenformel
C22H19ClO3
Durchschnittliche Molmasse
366,8 g/mol
Monoisotopische Masse
366,10227215

Überblick

Atovaquone is a naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has a role as an antifungal agent, an antimalarial, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor, an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor and an EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is a hydroxy-1,4-naphthoquinone and a member of monochlorobenzenes.

Namen und Bezeichner

Bevorzugter Name
3-(4-(4-Chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione
IUPAC
3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione
Englischer Name
cis-Atovaquone
Summenformel
C22H19ClO3
Molmasse
366.84

Namen und Synonyme

3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dioneDTXSID209166943-(4-(4-chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dioneRefChem:1066764DTXCID20888847630-425-2ATOVAQUONE95233-18-4MepronWellvoneAcuvelcis-Atovaquone
Weitere Namen anzeigen
cis-Atovaquone-d4Atovaquone EP Imp BAtovaquone Impurity 17Atovaquone EP Impurity B (RC A)Atovaquone Impurity 2（Atovaquone EP Impurity B）Atovaquone EP Impurity B (Atovaquone Related Compound A)Atovaquone EP Impurity B (Atovaquone USP Related Compound A)
137732-39-9566C8094015-53-9AtavaquoneMepron (antipneumocystic)CIS-ATOVAQUONE (RACEMIC)Atovaquone EP Impurity B2-(TRANS-4-(4-CHLOROPHENYL)CYCLOHEXYL)-3-HYDROXY-1,4-NAPHTHALENEDIONE

Datenbank-Bezeichner

CAS
137732-39-9、94015-53-9、95233-18-4
PubChem CID
74989
DTXSID
DTXSID20916694
ChEMBL
CHEMBL471792、CHEMBL519462
ChEBI
CHEBI:575568
UNII
F1W7QUV0KI、Y883P1Z2LT
EC Number
689-795-9
Nikkaji
J1.549.967B、J389.528I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
5,2
Polarare Oberfläche (TPSA)
54,4 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
2
Schwere Atome
26

Experimentelle und physikochemische Eigenschaften

Drugs · 3 Einträge

Pharmaceuticals

Pharmaceuticals -> Used in Switzerland

Pharmaceuticals -> Listed in ZINC15

LogP5.07
Collision Cross Section172.05 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt
40 °C · >40°C (dec.)
Siedepunkt
535 · 535.0±50.0 °C(Predicted)
Dichte
1.349 · 1.349±0.06 g/cm3(Predicted)
storage temp.
Room Temperature, under inert atmosphere
Löslichkeit
Chloroform (Slightly), Dichloromethane (Slightly, Acetonitrile)
pka
5.01 · 5.01±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk
3
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

ATC CodeP01AX06

Anwendungen

Verwendencis-Atovaquone is the cis-isomer of Atovaquone (A793500), a hydroxynaphthoquinone derivative that inhibits mitochondrial electron transport.

Anbieter33 Anbieter

上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]

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