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(+/-)-Metanephrine hydrochloride
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Name

(+/-)-Metanephrine hydrochloride

 EINECS 212-922-2
CAS No. 881-95-8 Density 1.320 g/cm3
PSA 61.72000 LogP 1.84650
Solubility N/A Melting Point 180-182?C
Formula C10H15NO3.HCl Boiling Point 378.8 °C at 760 mmHg
Molecular Weight 233.695 Flash Point 182.9 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 881-95-8 (DL-M-O-METHYLEPINEPHRINE HYDROCHLORIDE) Hazard Symbols IrritantXi
Synonyms

Benzenemethanol,4-hydroxy-3-methoxy-a-[(methylamino)methyl]-, hydrochloride (9CI);Benzenemethanol,4-hydroxy-3-methoxy-a-[(methylamino)methyl]-, hydrochloride, (?à)-;Vanillyl alcohol, a-[(methylamino)methyl]-, hydrochloride, (?à)- (8CI);(?à)-Metanephrine hydrochloride;Metanephrine hydrochloride;dl-Metanephrine hydrochloride;

Article Data 1

(+/-)-Metanephrine hydrochloride Synthetic route

91012-60-1

1-(4-hydroxy-3-methoxy-phenyl)-2-methylamino-ethanone

881-95-8

dl-metanephrine hydrochloride

Conditions
ConditionsYield
With hydrogenchloride; hydrogen; palladium In ethanol for 6h;72%
54771-60-7

4-acetyl-2-methoxyphenyl acetate

881-95-8

dl-metanephrine hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: SeO2 / dioxane; H2O / 4 h / Heating
2: 61 percent / H2 / Raney Ni / ethanol; H2O / 0.33 h
3: 72 percent / conc. aq. HCl, H2 / Pd black / ethanol / 6 h
View Scheme
32025-66-4

3-methoxy-4-hydroxyphenylglyoxal

881-95-8

dl-metanephrine hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 61 percent / H2 / Raney Ni / ethanol; H2O / 0.33 h
2: 72 percent / conc. aq. HCl, H2 / Pd black / ethanol / 6 h
View Scheme
108-31-6

maleic anhydride

881-95-8

dl-metanephrine hydrochloride

N-hemimaleoyl-DL-metanephrine

Conditions
ConditionsYield
With triethylamine In methanol for 0.0833333h; Ambient temperature;
methanol-toluene

methanol-toluene

556025-47-9

N-(4-chlorobenzyl)-9-(chloromethyl)-1-methyl-2,7-dioxo-2,3-dihydro-1H,7H-pyrido[1,2,3-de]quinoxaline-6-carboxamide

881-95-8

dl-metanephrine hydrochloride

556025-17-3

rac N-(4-chlorobenzyl)-9-{[[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino]methyl}-1-methyl-2,7-dioxo-2,3-dihydro-1H,7H-pyrido[1,2,3-de]quinoxaline-6-carboxamide

Conditions
ConditionsYield
In N,N-dimethyl-formamide
281652-09-3

N-(4-chlorobenzyl)-6-(chloromethyl)-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

881-95-8

dl-metanephrine hydrochloride

N-(4-chlorobenzyl)-6-{[[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino]methyl}-1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxamide

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide
1126-74-5

3-(pyridin-3-yl)acrylic acid

3282-30-2

pivaloyl chloride

881-95-8

dl-metanephrine hydrochloride

219965-69-2

(E)-N-[2-hydroxy-2-(3-methoxy-4-hydroxyphenyl)ethyl]-N-methyl-3-(pyridin-3-yl)-2-propenoic acid amide

Conditions
ConditionsYield
With triethylamine In N-methyl-acetamide; water1.41 g (80%)

(+/-)-Metanephrine hydrochloride Specification

The (+/-)-Metanephrine hydrochloride, with cas registry number 881-95-8, belongs to the following product categories: Standards - 13C & 2H for GC-Mass Spectrometry. Its systematic name and its IUPAC name are the same, which is 4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol hydrochloride (1:1).

Physical properties about this chemical are: (1)ACD/LogP: -0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.33; (4)ACD/LogD (pH 7.4): -2.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 30.93 Å2; (13)Enthalpy of Vaporization: 66.12 kJ/mol; (14)Vapour Pressure: 2.05E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-(4-hydroxy-3-methoxy-phenyl)-2-methylamino-ethanone. This reaction will need reagent conc. aq. HCl, H2 and solvent ethanol. The reaction time is 6 hour(s). The yield is about 72%.

When you are using this chemical, please be cautious about it as the following:
The (+/-)-Metanephrine hydrochloride irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Oc1ccc(cc1OC)C(O)CNC
(2)InChI: InChI=1/C10H15NO3.ClH/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2;/h3-5,9,11-13H,6H2,1-2H3;1H
(3)InChIKey: HRIQFVCFOPJYEQ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C10H15NO3.ClH/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2;/h3-5,9,11-13H,6H2,1-2H3;1H
(5)Std. InChIKey: HRIQFVCFOPJYEQ-UHFFFAOYSA-N

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