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101221-43-6

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Basic Information
CAS No.: 101221-43-6
Name: (4E,5R)-4-ethylidene-6-methylidene-1,3,4,5,6,7-hexahydro-2,5-ethanoazocino[4,3-b]indole hydrochloride
Molecular Structure:
Molecular Structure of 101221-43-6 ((4E,5R)-4-ethylidene-6-methylidene-1,3,4,5,6,7-hexahydro-2,5-ethanoazocino[4,3-b]indole hydrochloride)
Formula: C18H20N2.ClH
Molecular Weight: 300.83
Synonyms: 2,5-Ethano-2H-azocino[4,3-b]indole,4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, monohydrochloride, [R-(E)]-(9CI);2,5-Ethano-2H-azocino(4,3-b)indole, 1,3,4,5,6,7-hexahydro-4-ethylidene-6-methylene-, hydrochloride, (+)-;(4E,5R)-4-Ethylidene-6-methylidene-1,3,4,5,6,7-hexahydro-2,5-ethanoazocino[4,3-b]indole hydrochloride;Apparicine hydrochloride;Gomezine hydrochloride;Pericalline hydrochloride;
Boiling Point: 431.2 °C at 760 mmHg
Flash Point: 214.6 °C
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Specification

The Tabernoschizine hydrochloride with CAS registry number of 101221-43-6 is also known as 2,5-Ethano-2H-azocino(4,3-b)indole, 1,3,4,5,6,7-hexahydro-4-ethylidene-6-methylene-, hydrochloride, (+)-. The systematic name is (4E,5R)-4-Ethylidene-6-methylidene-1,3,4,5,6,7-hexahydro-2,5-ethanoazocino[4,3-b]indole hydrochloride. In addition, the formula is C18H20N2.ClH and the molecular weight is 300.83.

Physical properties about Tabernoschizine hydrochloride are: (1)ACD/LogP: 3.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 1.15; (6)ACD/BCF (pH 7.4): 48.38; (7)ACD/KOC (pH 5.5): 6.42; (8)ACD/KOC (pH 7.4): 269.39; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)Flash Point: 214.6 °C; (12)Enthalpy of Vaporization: 68.68 kJ/mol; (13)Boiling Point: 431.2 °C at 760 mmHg; (14)Vapour Pressure: 1.22E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC=C1CN2CCC1C(=C)C3=C(C2)C4=CC=CC=C4N3.Cl
2. Isomeric SMILES: C/C=C\1/CN2CC[C@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3.Cl
3. InChI: InChI=1S/C18H20N2.ClH/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18;/h3-7,14,19H,2,8-11H2,1H3;1H/b13-3-;/t14-;/m0./s1
4. InChIKey: UXXDBAKQBXSANY-VNLVXKONSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 10mg/kg (10mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD "Catharanthus Alkaloids," Taylor, W.I., and N.R. Farnsworth, eds., New York, Marcel Dekker, 1975Vol. -, Pg. 73, 1975.