Benzo[a]heptalen-9(5H)-one,6,7-dihydro-1,2,3-trimethoxy-7-(methylamino)-10-(methylthio)-, (7S)-

Modify Date: 2025-08-29 08:52:36

Benzo[a]heptalen-9(5H)-one,6,7-dihydro-1,2,3-trimethoxy-7-(methylamino)-10-(methylthio)-, (7S)- Structure
Benzo[a]heptalen-9(5H)-one,6,7-dihydro-1,2,3-trimethoxy-7-(methylamino)-10-(methylthio)-, (7S)- structure
 Common Name Benzo[a]heptalen-9(5H)-one,6,7-dihydro-1,2,3-trimethoxy-7-(methylamino)-10-(methylthio)-, (7S)-
CAS Number 76129-11-8 Molecular Weight 387.49300
Density 1.23g/cm3 Boiling Point 631.2ºC at 760 mmHg
Molecular Formula C21H25NO4S Melting Point N/A
MSDS N/A Flash Point 335.5ºC

 Names

Name Benzo[a]heptalen-9(5H)-one, 6,7-dihydro-1,2,3-trimethoxy-7-(methylamino)-10-(methylthio)-, (S)
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.23g/cm3
Boiling Point 631.2ºC at 760 mmHg
Molecular Formula C21H25NO4S
Molecular Weight 387.49300
Flash Point 335.5ºC
Exact Mass 387.15000
PSA 82.09000
LogP 4.05910
Index of Refraction 1.607
InChIKey RRCKMQLZGKWNPR-UHFFFAOYSA-N
SMILES CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DF9485250
CHEMICAL NAME :
Benzo(a)heptalen-9(5H)-one, 6,7-dihydro-7-(methylamino)-10-(methylthio)-1,2,3-tri methoxy-, (S)-
CAS REGISTRY NUMBER :
76129-11-8
BEILSTEIN REFERENCE NO. :
3170982
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C21-H25-N-O4-S
MOLECULAR WEIGHT :
387.53

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 28,1204,1985

 Synonyms

(S)-1,2,3-Trimethoxy-7-methylamino-10-methylmercapto-6,7-dihydro-5H-benzo[a]heptalen-9-on
(S)-1,2,3-trimethoxy-7-methylamino-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
thiodemecolcine
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Chemsrc provides CAS#:76129-11-8 MSDS, density, melting point, boiling point, structure, etc. Its name is Benzo[a]heptalen-9(5H)-one,6,7-dihydro-1,2,3-trimethoxy-7-(methylamino)-10-(methylthio)-, (7S)->> amp version: Benzo[a]heptalen-9(5H)-one,6,7-dihydro-1,2,3-trimethoxy-7-(methylamino)-10-(methylthio)-, (7S)-

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