CAS No.645-33-0,3-HYDROXY-4-METHOXYPHENETHYLAMINE HYDROCHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	645-33-0
Name:	3-HYDROXY-4-METHOXYPHENETHYLAMINE HYDROCHLORIDE

Formula:	C₉H₁₄ClNO₂
Molecular Weight:	203.669
Synonyms:	Guaiacol,5-(2-aminoethyl)-, hydrochloride (6CI);Phenol, 5-(2-aminoethyl)-2-methoxy-,hydrochloride (7CI,8CI,9CI);2-(3-Hydroxy-4-methoxyphenyl)ethanaminehydrochloride;3-Hydroxy-4-methoxy-b-phenethylamine hydrochloride;3-Hydroxy-4-methoxyphenethylaminehydrochloride;4-O-Methyldopamine hydrochloride;
EINECS:	211-437-3
Melting Point:	207-211 °C
Boiling Point:	306.8 °C at 760 mmHg
Flash Point:	139.3 °C
Appearance:	slightly beige fluffy powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	55.48000
LogP:	2.40430

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Specification

The CAS registry number of Phenol,5-(2-aminoethyl)-2-methoxy-, hydrochloride (1:1) is 645-33-0. The systematic name is 2-(3-hydroxy-4-methoxyphenyl)ethanaminium chloride. Its EINECS registry number is 211-437-3. In addition, the molecular formula is C₉H₁₄ClNO₂ and the molecular weight is 203.67. It is a kind of slightly beige fluffy powder.

Physical properties about Phenol,5-(2-aminoethyl)-2-methoxy-, hydrochloride (1:1) are: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.65; (4)ACD/LogD (pH 7.4): -1.88; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 18.46 Å²; (13)Flash Point: 139.3 °C; (14)Enthalpy of Vaporization: 56.91 kJ/mol; (15)Boiling Point: 306.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000418 mmHg at 25°C.

Preparation of Phenol,5-(2-aminoethyl)-2-methoxy-, hydrochloride (1:1): it can be prepared by 3-hydroxy-4-methoxy-b-nitrostyrene. This reaction will need reagents H₂ and HCl, catalyst 5percent Pd-C and solvent ethanol. The yield is about 91% at reaction temperature of 0 °C.

Uses of Phenol,5-(2-aminoethyl)-2-methoxy-, hydrochloride (1:1): it can react with 2-oxo-propionic acid to get 6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid. This reaction will need reagent aq.ammonia. The reaction time is 18 hours at reaction temperature of 32 °C. The yield is about 89%.

Phenol,5-(2-aminoethyl)-2-methoxy-, hydrochloride (1:1) can react with 2-oxo-propionic acid to get 6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of 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-].Oc1cc(ccc1OC)CC[NH3+]
(2)InChI: InChI=1/C9H13NO2.ClH/c1-12-9-3-2-7(4-5-10)6-8(9)11;/h2-3,6,11H,4-5,10H2,1H3;1H
(3)InChIKey: KAAFITWSSODFMA-UHFFFAOYAZ