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Dobutamine
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Name

Dobutamine

 EINECS N/A
CAS No. 34368-04-2 Density 1.189 g/cm3
PSA 72.72000 LogP 3.34770
Solubility N/A Melting Point N/A
Formula C18H23NO3 Boiling Point 527.7 °C at 760 mmHg
Molecular Weight 301.386 Flash Point 169.8 °C
Transport Information N/A Appearance White or off-white crystalline powder
Safety 22-26-36/37/39 Risk Codes 20/21/22-63
Molecular Structure Molecular Structure of 34368-04-2 (DOBUTAMINE HYDROCHLORIDE) Hazard Symbols Xn
Synonyms

1, 2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-;Compound 81929;DL-Dobutamine;Racemic dobutamine;

Article Data 4

Dobutamine Synthetic route

61413-44-3

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

34368-04-2

dobutamine

Conditions
ConditionsYield
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
ConditionsYield
With hydrogen; aluminum nickel; palladium In diethyl ether; ethyl acetate
1020073-90-8

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

34368-04-2

dobutamine

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

Dobutamine 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

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