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Cacotheline

Cacotheline structure

CAS No:
561-20-6
Formula:
C21H21N3O7
Chemical Name:
Cacotheline
Synonyms:
17-Norcuran-16-propanoic acid,19,20-didehydro-β,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-,(βS,16β)-;Cacotheline;9,10-Secostrychnidin-10-oic acid,2,3-dihydro-4-nitro-2,3-dioxo-;(βS,16β)-19,20-Didehydro-β,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-17-norcuran-16-propanoic acid;Kacotheline;7,9-Methano-7H-oxepino[3,4-a]pyrrolo[2,3-d]carbazole-13-acetic acid,2,3,5,6,7a,8,8a,11,13,13a,13b,14-dodecahydro-1-nitro-2,3-dioxo-,(4bS,7S,7aS,8aR,13S,13aR,13bS)-;NSC 5069;1355-04-0
Categories:
Natural Products > Alkaloids

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Cacotheline Basic Attributes

Molecular Weight：

427.41

Exact Mass：

427.41

EC Number：

209-215-6

UNII：

BAO9DAZ037

Characteristics

PSA：

141.76000

XLogP3：

0.82490

Density：

1.62 g/cm3

Melting Point：

>300 °C

Boiling Point：

695.8ºC at 760 mmHg

Flash Point：

374.6ºC

Refractive Index：

1.71

Flammability characteristics：

Not flammable; burning produces toxic nitrogen oxide gas

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

2811

safety instructions：

22-24/25

Storage features：

Treasury is ventilated, low temperature and dry; store and transport separately from food

GHS Classification：

|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Toxicity

Toxicity class：

most toxic

Cacotheline Use and Manufacturing

Uses

Indicator.

Manufacturing Info：

17-Norcuran-16-propanoic acid, 19,20-didehydro-.beta.,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (.beta.S,16.beta.)-: ACTIVE

Computed Properties

Molecular Weight:427.4
XLogP3:-3.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:2
Exact Mass:427.13795002
Monoisotopic Mass:427.13795002
Topological Polar Surface Area:142
Heavy Atom Count:31
Complexity:1050
Defined Atom Stereocenter Count:6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CACOTHELINE 561-20-6

CAS No.: 561-20-6

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Guide of Cacotheline

Basic Attributes
Characteristics
Safety Information
Toxicity
Use and Manufacturing
Computed Properties
Recommended Suppliers
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Cacotheline

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