Ibogaine, O-demethyl- supplier

Name
Ibogaine, O-demethyl-
EINECS
CAS No. 481-88-9
Article Data6
CAS DataBase
Density 1.27 g/cm³
Solubility
Melting Point
Formula C₁₉H₂₄N₂O
Boiling Point 503.3 °C at 760 mmHg
Molecular Weight 296.412
Flash Point 258.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms O-Demethylibogaine;O-Noribogaine;12-Hydroxyibogamine;Ibogamin-12-ol;Noribogaine;
PSA 39.26000
LogP 3.57150

Synthetic route

: 83-74-9
ibogaine

: 481-88-9
12-hydroxyibogamine

Conditions

Conditions	Yield
With iodine; aluminium In acetonitrile for 3h; Reflux;	76%

: 83-74-9
ibogaine

: 481-88-9
12-hydroxyibogamine

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid

: 510-22-5
voacangine

: 481-88-9
12-hydroxyibogamine

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid
Multi-step reaction with 2 steps 1.1: potassium hydroxide / ethanol / Reflux 1.2: 0.08 h / 0 °C / pH 1 / Reflux 2.1: aluminium; iodine / acetonitrile / 3 h / Reflux View Scheme
Multi-step reaction with 2 steps 1: ethanethiol; boron tribromide / dichloromethane / 0 - 20 °C 2: lithium hydroxide monohydrate; potassium hydroxide / ethanol; water / 80 °C / Inert atmosphere; Sealed tube View Scheme

: N-CBZ-noribogaine

: 481-88-9
12-hydroxyibogamine

Conditions

Conditions	Yield
Stage #1: N-CBZ-noribogaine Stage #2: With palladium on activated charcoal; hydrogen In methanol for 5h;

: desmethylvoacangine

: 481-88-9
12-hydroxyibogamine

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; potassium hydroxide In ethanol; water at 80℃; Inert atmosphere; Sealed tube;

: 481-88-9
12-hydroxyibogamine

: 1426913-28-1
noribogaine sulfate

Conditions

Conditions	Yield
With sulfuric acid In isopropyl alcohol	89%

: 481-88-9
12-hydroxyibogamine

: 110514-35-7
12-hydroxyibogamine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In isopropyl alcohol at 20℃; Inert atmosphere;
With hydrogenchloride In diethyl ether

: 481-88-9
12-hydroxyibogamine

: 1426913-29-2
noribogaine phosphate

Conditions

Conditions	Yield
With phosphoric acid In isopropyl alcohol at 20℃; for 72h;

: 481-88-9
12-hydroxyibogamine

: C19H25N2O4P

Conditions

Conditions	Yield
Stage #1: 12-hydroxyibogamine With 1H-tetrazole; di-tert-butyl diisopropylphosphoramide In tetrahydrofuran; acetonitrile at 20℃; for 18h; Stage #2: With water; iodine In acetonitrile at 20℃; for 7h;

Ibogaine, O-demethyl- Specification

The Ibogaine, O-demethyl-, with CAS registry number 481-88-9, has the systematic name of ibogamin-12-ol. Besides this, it is also called 12-Hydroxyibogamine. Its molecular weight is 296.4067. And the chemical formula of this chemical is C₁₉H₂₄N₂O.

Physical properties of Ibogaine, O-demethyl-: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.11; (7)ACD/KOC (pH 5.5): 1.74; (8)ACD/KOC (pH 7.4): 22.32; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.4 Å²; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 88.35 cm³; (15)Molar Volume: 232.6 cm³; (16)Polarizability: 35.02×10^-24cm³; (17)Surface Tension: 62.3 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 258.2 °C; (20)Enthalpy of Vaporization: 80.17 kJ/mol; (21)Boiling Point: 503.3 °C at 760 mmHg; (22)Vapour Pressure: 9.44E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc2c(c1)c3c(n2)[C@@H]5C[C@H]4C[C@@H]([C@@H]5N(CC3)C4)CC
(2)InChI: InChI=1/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t11-,12+,16+,19+/m1/s1
(3)InChIKey: RAUCDOKTMDOIPF-RYRUWHOVBO

Product Name

Ibogaine, O-demethyl-

Synthetic route

Ibogaine, O-demethyl- Specification

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