Benzenemethanol,4-hydroxy-3-methoxy-a-[(methylamino)methyl]-, hydrochloride (1:1) (881-95-8)

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