Name: DL-M-O-METHYLEPINEPHRINE HYDROCHLORIDE
SKU: 881-95-8

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Basic Information

Molecular Structure:
CAS No.:	881-95-8
Name:	DL-M-O-METHYLEPINEPHRINE HYDROCHLORIDE
Article Data:	1

Formula:	C₁₀H₁₅NO₃^.HCl
Molecular Weight:	233.695
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;
EINECS:	212-922-2
Density:	1.320 g/cm3
Melting Point:	180-182?C
Boiling Point:	378.8 °C at 760 mmHg
Flash Point:	182.9 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	61.72000
LogP:	1.84650

Synthetic route

: 91012-60-1
1-(4-hydroxy-3-methoxy-phenyl)-2-methylamino-ethanone

: 881-95-8
dl-metanephrine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen; palladium In ethanol for 6h;	72%

: 54771-60-7
4-acetyl-2-methoxyphenyl acetate

: 881-95-8
dl-metanephrine hydrochloride

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In N,N-dimethyl-formamide

...Expand

: 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

Conditions	Yield
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

Conditions	Yield
With triethylamine In N-methyl-acetamide; water	1.41 g (80%)

...Expand

Total:37 Page 1 of 1 1

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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