7-Ethylcamptothecin

HCID 127584

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Grundinformationen

CAS: 78287-27-1
Standard-SMILES: CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: MYQKIWCVEPUPIL-QFIPXVFZSA-N
Summenformel: C22H20N2O4
Durchschnittliche Molmasse: 376,4 g/mol
Monoisotopische Masse: 376,14230712

Namen und Bezeichner

Bevorzugter Name: 7-Ethylcamptothecin
IUPAC: (19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Englischer Name: 7-Ethylcamptothecin
Summenformel: C22H20N2O4
Molmasse: 376.41

Namen und Synonyme

7-Ethylcamptothecin78287-27-1LPY7FE51IWDTXSID602289601H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4,11-diethyl-4-hydroxy-, (S)-RefChem:106074DTXCID10151451680-163-87-Ethyl camptothecin(S)-4,11-Diethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dioneSN-22MFCD06657922

Weitere Namen anzeigen

7-Etyl-camptothecin7-EthylcamptotrecinIrinotecan USP RC EIrinotecan Impurity 167-Ethylcamptothecin>Irinotecan EP Impurity F(S)-7-Ethyl Camptothecin(S)-4,11-diethyl-4-hydroxy-1H

C22H20N2O4SN 22Irinotecan EP Impurity F(19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione7-ETHYLCAMPTOTHECIN [USP IMPURITY]E0781(S)-4,11-Diethyl-4-hydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione4,11-diethyl-4,9-dihydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-3,14-dione

Datenbank-Bezeichner

CAS: 78287-27-1
PubChem CID: 127584
DTXSID: DTXSID60228960
ChEMBL: CHEMBL420146
ChEBI: CHEBI:191009
UNII: LPY7FE51IW
EC Number: 680-163-8
Nikkaji: J448.356A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 79,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 28
Formalladung: 0
Komplexität: 787

Physikochemische Eigenschaften

Schmelzpunkt: 236 · 236-241°C
Siedepunkt: 752.9 · 752.9±60.0 °C(Predicted)
Dichte: 1.43 · 1.43
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Chloroform and Methanol Mixture (Slightly, Heated, Sonicated), DMSO (Slightly, Heated)
pka: 11.24 · 11.24±0.20(Predicted)
Aggregatzustand: Solid
Farbe: Pale Yellow to Light Orange
InChI: InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1
InChIKey: MYQKIWCVEPUPIL-JOCHJYFZSA-N
SMILES: N1C2C(=CC=CC=2)C(CC)=C2CN3C(C=12)=CC1[C@](CC)(O)C(=O)OCC=1C3=O
CAS Datenbank: 78287 · 78287-27-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H331 (50%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.