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Ibogamine, 12-methoxy-

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Name

Ibogamine, 12-methoxy-

EINECS 201-498-4
CAS No. 83-74-9 Density 1.2 g/cm3
PSA 28.26000 LogP 3.87450
Solubility N/A Melting Point 152-153°
Formula C20H26N2O Boiling Point 484.2 °C at 760 mmHg
Molecular Weight 310.439 Flash Point 246.6 °C
Transport Information N/A Appearance N/A
Safety 7-16-36/37-45 Risk Codes 11-23/24/25-39/23/24/25
Molecular Structure Molecular Structure of 83-74-9 (IBOGAINE) Hazard Symbols F,T
Synonyms

Ibogaine(7CI,8CI);(-)-Ibogaine;Ibogain;NSC 249764;

Article Data 11

Ibogamine, 12-methoxy- Synthetic route

510-22-5

voacangine

83-74-9

ibogaine

Conditions
ConditionsYield
Stage #1: voacangine With potassium hydroxide In ethanol Reflux;
Stage #2: With hydrogenchloride In water at 0℃; for 0.0833333h; pH=1; Reflux;
86%
With potassium hydroxide Erwaermen der Reaktionsloesung mit methanol. HCl;
113950-91-7

12-methoxy-20,21-didehydro-ibogamine

83-74-9

ibogaine

Conditions
ConditionsYield
Hydrogenation;
2637-13-0

12-methoxy-ibogamin-19-one

83-74-9

ibogaine

Conditions
ConditionsYield
With tetrahydrofuran; lithium aluminium tetrahydride
(17S)-12-methoxy-9,17-dihydro-8,17-cyclo-8,9-seco-ibogamin-9-one

(17S)-12-methoxy-9,17-dihydro-8,17-cyclo-8,9-seco-ibogamin-9-one

83-74-9

ibogaine

Conditions
ConditionsYield
With lithium aluminium tetrahydride; diethyl ether
83-74-9

ibogaine

481-88-9

12-hydroxyibogamine

Conditions
ConditionsYield
With iodine; aluminium In acetonitrile for 3h; Reflux;76%
109-99-9

tetrahydrofuran

83-74-9

ibogaine

7553-56-2

iodine

NaHCO3

NaHCO3

2637-13-0

12-methoxy-ibogamin-19-one

110-86-1

pyridine

83-74-9

ibogaine

CrO3

CrO3

111066-15-0

12-methoxy-16,17-didehydro-9,17-dihydro-ibogamin-9α-yl hydroperoxide

110-86-1

pyridine

83-74-9

ibogaine

CrO3

CrO3

A

2637-13-0

12-methoxy-ibogamin-19-one

B

111411-40-6

12-methoxy-ibogamine-8,19-dione

67-66-3

chloroform

83-74-9

ibogaine

air oxygen

air oxygen

A

iboluteine

iboluteine

B

ibochin

ibochin

Conditions
ConditionsYield
Irradiation;
83-74-9

ibogaine

501-53-1

benzyl chloroformate

N-CBZ-noribogaine

Conditions
ConditionsYield
Stage #1: ibogaine; benzyl chloroformate With N-ethyl-N,N-diisopropylamine at 20℃; Inert atmosphere;
Stage #2: With boron tribromide Inert atmosphere;

Ibogamine, 12-methoxy- Specification

The Ibogamine, 12-methoxy- is an organic compound with the formula C20H26N2O. The systematic name of this chemical is 12-Methoxyibogamine. With the CAS registry number 83-74-9, it is also named as Endabuse. Besides, its molecular weight is 310.43.

Physical properties about Ibogamine, 12-methoxy- are: (1)ACD/LogP: 4.56; (2)#H bond acceptors: 3; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 17.4 Å2; (6)Index of Refraction: 1.643; (7)Molar Refractivity: 93.19 cm3; (8)Molar Volume: 257.6 cm3; (9)Polarizability: 36.94×10-24 cm3; (10)Surface Tension: 53.6 dyne/cm; (11)Density: 1.2 g/cm3; (12)Flash Point: 246.6 °C; (13)Enthalpy of Vaporization: 74.94 kJ/mol; (14)Boiling Point: 484.2 °C at 760 mmHg; (15)Vapour Pressure: 1.57E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc2c(c1)c3c(n2)[C@@H]5C[C@H]4C[C@@H]([C@@H]5N(CC3)C4)CC)C
(2)InChI: InChI=1/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1
(3)InChIKey: HSIBGVUMFOSJPD-CFDPKNGZBI
(4)Std. InChI: InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1
(5)Std. InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 intraperitoneal 82mg/kg (82mg/kg)   Drugs of the Future. Vol. 21, Pg. 1109, 1996.
rat LD50 intraperitoneal 145mg/kg (145mg/kg)   Drugs of the Future. Vol. 21, Pg. 1109, 1996.
rat LD50 oral 327mg/kg (327mg/kg)   Drugs of the Future. Vol. 21, Pg. 1109, 1996.

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