CAS No.34368-04-2,DOBUTAMINE HYDROCHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	34368-04-2
Name:	DOBUTAMINE HYDROCHLORIDE
Article Data:	4

Formula:	C₁₈H₂₃NO₃
Molecular Weight:	301.386
Synonyms:	1, 2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-;Compound 81929;DL-Dobutamine;Racemic dobutamine;
Density:	1.189 g/cm³
Boiling Point:	527.7 °C at 760 mmHg
Flash Point:	169.8 °C
Appearance:	White or off-white crystalline powder
Hazard Symbols:	Xn
Risk Codes:	20/21/22-63
Safety:	22-26-36/37/39
PSA:	72.72000
LogP:	3.34770

Synthetic route

: 61413-44-3
N-(3,4-dimethoxyphenethyl)-4-(4-methoxyphenyl)butan-2-amine

: 34368-04-2
dobutamine

Conditions

Conditions	Yield
Stage #1: N-(3,4-dimethoxyphenethyl)-4-(4-methoxyphenyl)butan-2-amine With water; hydrogen bromide; acetic acid for 6h; Heating / reflux; Stage #2: With hydrogenchloride In water at 90 - 95℃; for 2 - 3h; Product distribution / selectivity;	89.8%
Stage #1: N-(3,4-dimethoxyphenethyl)-4-(4-methoxyphenyl)butan-2-amine With aluminum (III) chloride In toluene at 25 - 105℃; for 3.5h; Stage #2: With water In toluene at 0 - 30℃; for 1h; Product distribution / selectivity;

: 120-20-7
2-(3,4-dimethoxyphenyl)-ethylamine

: 3815-30-3
4-(4-methoxyphenyl)-3-buten-2-one

A: 34368-04-2
dobutamine

B: 61413-44-3
N-(3,4-dimethoxyphenethyl)-4-(4-methoxyphenyl)butan-2-amine

Conditions

Conditions	Yield
With hydrogen; aluminum nickel; palladium In diethyl ether; ethyl acetate

...Expand

: 1020073-90-8
3,4-dibenzyloxy-N-[3-(4-benzyloxy)-1-methyl-n-propyl]-β-phenylethylamine hydrochloride

: 34368-04-2
dobutamine

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen; 5%-palladium/activated carbon In methanol; water at 45 - 50℃; for 3h; Product distribution / selectivity;

: 34368-04-2
dobutamine

: 2616-64-0
UDP-glucuronic acid

A: (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(2-hydroxy-4-{2-[3-(4-hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-phenoxy)-tetrahydro-pyran-2-carboxylic acid

B: (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-(2-hydroxy-5-{2-[3-(4-hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-phenoxy)-tetrahydro-pyran-2-carboxylic acid

C: (2S,3S,4S,5R)-6-(4-{3-[2-(3,4-Dihydroxy-phenyl)-ethylamino]-butyl}-phenoxy)-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid

Conditions

Conditions	Yield
With glucuronosyltransferase 1A10 mutant In water; dimethyl sulfoxide at 37℃; for 1h; Enzymatic reaction;

...Expand

Raw Materials

120-20-7

3815-30-3

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Specification

The Dobutamine, with the CAS registry number of 34368-04-2, is also known as 1, 2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]- and Racemic dobutamine. This chemical's molecular formula is C₁₈H₂₃NO₃ and molecular weight is 301.3801. What's more, its IUPAC name is 4-[2-[4-(4-Hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol. This chemical's classification codes are Adrenergic Agents; Adrenergic Agonists; Adrenergic beta-agonists; Autonomic Agents; Cardiotonic; Cardiotonic agents; Cardiovascular Agents; Neurotransmitter Agents; Peripheral Nervous System Agents; Protective Agents; Sympathomimetics. Besides, Dobutamine is a sympathomimetic drug used in the treatment of heart failure and cardiogenic shock. Its primary mechanism is direct stimulation of β₁ receptors of the sympathetic nervous system.

Physical properties about Dobutamine are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -0.61; (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: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 30.93 Å²; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 88.01 cm³; (15)Molar Volume: 253.4 cm³; (16)Surface Tension: 53.5 dyne/cm; (17)Density: 1.189 g/cm³; (18)Flash Point: 169.8 °C; (19)Enthalpy of Vaporization: 83.25 kJ/mol; (20)Boiling Point: 527.7 °C at 760 mmHg; (21)Vapour Pressure: 9.41E-12 mmHg at 25 °C.

Preparation: it is synthesized by the reaction of 2-(3, 4-Dimethoxyphenyl)ethanamine and 1-(4-Methoxyphenyl)-3-butanone with a simultaneous reduction of formed imine. The methoxyl-protecting groups of this intermediate are cleaved by Hydrogen bromide giving dobutamine.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccc(cc1O)CCNC(C)CCc2ccc(O)cc2
(2) InChI: InChI=1/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
(3) InChIKey: JRWZLRBJNMZMFE-UHFFFAOYAV