(-)-4'-Demethylepipodophyllotoxin
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Grundinformationen
- CAS
6559-91-7- Standard-SMILES
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O- InChIKey
YVCVYCSAAZQOJI-JHQYFNNDSA-N- Summenformel
- C21H20O8
- Durchschnittliche Molmasse
- 400,4 g/mol
- Monoisotopische Masse
- 400,11581759
Namen und Bezeichner
- Bevorzugter Name
- (-)-4'-Demethylepipodophyllotoxin
- IUPAC
- (5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
- Englischer Name
- 4'-Demethylepipodophyllotoxin
- Summenformel
- C21H20O8
- Molmasse
- 400.38
Namen und Synonyme
4'-Demethylepipodophyllotoxin6559-91-7(-)-4'-Demethylepipodophyllotoxin4'-O-demethylepipodophyllotoxinDTXSID7048742X0S6I23X6LDTXCID0028668CHEBI:744224'-demethyl epipodophyllotoxinRefChem:506083Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9beta))-4'-DMEP
Weitere Namen anzeigen
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)Etoposide impurity EIntermediate Impurity 80Podophyllotoxin Derivate 1Podophyllotoxin Impurity BDemethylpodophyllotoxin, 4'-4'-Demethylepipodophyllotoxi4’-Dmethylepipodophyllotoxin4-DEMETHYL EPIPODOPHYLLOTOXIN
4-Demethylepipodophyllotoxin4'-demethyl-9-epipodophyllotoxinTox21_113196(5R,5aR,8aR,9S)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-oneD5653Etoposide EP Impurity E(5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one(5s,5ar,8ar,9r)-9-(3,5-Dimethoxy-4-Oxidanyl-Phenyl)-5-Oxidanyl-5a,6,8a,9-Tetrahydro-5h-[2]benzofuro[6,5-F][1,3]benzodioxol-8-One
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 104 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 29
- Formalladung
- 0
- Komplexität
- 614
Experimentelle und physikochemische Eigenschaften
Collision Cross Section
194.83 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；186.31 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；196.1 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；183.67 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 246 · 246-248°C
- Siedepunkt
- 626.5 · 626.5±55.0 °C(Predicted)
- Dichte
- 1.446 · 1.446±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 9.94 · 9.94±0.40(Predicted)
- Farbe
- White to Off-White
- Major Application
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H340 (33.3%): May cause genetic defects [Danger Germ cell mutagenicity]；H350 (33.3%): May cause cancer [Danger Carcinogenicity]；H360 (33.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)；Eye Irrit. 2 (33.3%)；Muta. 1B (33.3%)；Carc. 1A (33.3%)；Repr. 1A (33.3%)
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 29349990
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Carc. 1ARepr. 1A
Chemie und Industrie
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武汉易泰科技有限公司上海分公司18930552037 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
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