Artemisinic Acid

HCID 10922465

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Grundinformationen

CAS: 80286-58-4
Standard-SMILES: C=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
InChIKey: PLQMEXSCSAIXGB-SAXRGWBVSA-N
Summenformel: C15H22O2
Durchschnittliche Molmasse: 234,33 g/mol
Monoisotopische Masse: 234,16197994

Namen und Bezeichner

Bevorzugter Name: Artemisinic Acid
IUPAC: 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
Englischer Name: artemisic acid
Summenformel: C15H22O2
Molmasse: 234.33

Namen und Synonyme

Artemisinic acidArtemisic acid80286-58-4(+)-artemisinic acid2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acidSINGLEEX ARTEMISINIC ACID53N99527G7CHEBI:637492-((1R,4R,4aS,8aR)-4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)prop-2-enoic acid1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-4,7-dimethyl-alpha-methylene-, (1R-(1alpha,4beta,4abeta,8abeta))-RefChem:114255617-040-5

Weitere Namen anzeigen

Qinghao acidArtemisia AcidArtimisinic AcidARTEMISININIC ACID(+)-artemisinicaciArtemisic acid, 10 mM in DMSO4,11(13)-Cadinadien-12-oic acid

Arteannuic acidMFCD002385402-((1r,4r,4as,8ar)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)acrylic acid1-NAPHTHALENEACETIC ACID, 1,2,3,4,4A,5,6,8A-OCTAHYDRO-4,7-DIMETHYL-.ALPHA.-METHYLENE-, (1R,4R,4AS,8AR)-QING HAU ACIDArtemisinicacidArtemisinic-acidUNII-53N99527G7

Datenbank-Bezeichner

CAS: 80286-58-4
PubChem CID: 10922465
ChEMBL: CHEMBL457385
ChEBI: CHEBI:63749
UNII: 53N99527G7
EC Number: 617-040-5
Nikkaji: J322.801K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 367

Physikochemische Eigenschaften

Schmelzpunkt: 129 · 129-131℃
Siedepunkt: 373.6 · 373.6±11.0 °C(Predicted)
Dichte: 1.019 · 1.019
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 4.32 · 4.32±0.11(Predicted)
Aggregatzustand: Solid
Farbe: White to Pale Yellow
InChI: InChI=1/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/s3
InChIKey: PLQMEXSCSAIXGB-OGGOGTMWNA-N
SMILES: [C@]12([H])C=C(CC[C@@]1([H])[C@@H](CC[C@H]2C(=C)C(=O)O)C)C |&1:0,6,8,11,r|
LogP: 5.086 · 5.086 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 2 reports by companies.；There are 0 notifications provided by 0 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 26-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/5687

Hazard Classes and CategoriesNot Classified

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 26-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/5687

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

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成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

山西玉宁生物科技有限公司13623677056

湖北万得化工有限公司15377098680 15377098680 · [email protected]

成都曼思特生物科技有限公司18010516991 · [email protected]

南京普怡生物科技有限公司13814510036 · [email protected]

Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: A monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). I is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua.