3,4,6,7-Tetrahydropyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2H)-one

Modify Date: 2024-01-17 15:41:41

3,4,6,7-Tetrahydropyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2H)-one Structure
3,4,6,7-Tetrahydropyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2H)-one structure
Common Name 3,4,6,7-Tetrahydropyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2H)-one
CAS Number 28740-77-4 Molecular Weight 188.22600
Density 1.29g/cm3 Boiling Point 479.7ºC at 760mmHg
Molecular Formula C11H12N2O Melting Point N/A
MSDS N/A Flash Point 243.9ºC

 Names

Name 3,4,6,7-tetrahydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one

 Chemical & Physical Properties

Density 1.29g/cm3
Boiling Point 479.7ºC at 760mmHg
Molecular Formula C11H12N2O
Molecular Weight 188.22600
Flash Point 243.9ºC
Exact Mass 188.09500
PSA 35.83000
LogP 0.86790
Vapour Pressure 2.31E-09mmHg at 25°C
Index of Refraction 1.657

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UY8540000
CHEMICAL NAME :
Pyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2H)-one, 3,4,6,7-tetrahydro-
CAS REGISTRY NUMBER :
28740-77-4
BEILSTEIN REFERENCE NO. :
0011613
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C11-H12-N2-O
MOLECULAR WEIGHT :
188.25
WISWESSER LINE NOTATION :
T567 1A M BN JVMT&TJ

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 :
562 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: 13,827,1970

 Safety Information

HS Code 2933990090

 Synthetic Route

~66%

3,4,6,7-Tetrahydropyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2H)-one Structure

3,4,6,7-Tetrahy...

CAS#:28740-77-4

Literature: ELI LILLY AND COMPANY Patent: WO2003/76442 A1, 2003 ; Location in patent: Page/Page column 86 ; WO 03/076442 A1

 Customs

HS Code 2933990090
Summary 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%