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CAS No.: | 5424-47-5 |
---|---|
Name: | 2-THIENYL-2-DIMETHYLAMINOETHYL KETONE HCL |
Article Data: | 37 |
Molecular Structure: | |
Formula: | C9H13NOS.HCl |
Molecular Weight: | 219.735 |
Synonyms: | 1-Propanone,3-(dimethylamino)-1-(2-thienyl)-, hydrochloride (7CI,9CI);3-Dimethylamino-1-(2-thienyl)-1-propanonehydrochloride;3-(Dimethylamino)-1-(2-thienyl)-1-propanone hydrochloride;3-Dimethyl amino-1-(2-thienyl)-1-propanone hydrochloride; |
EINECS: | 611-117-7 |
Density: | 1.096 g/cm3 |
Melting Point: | 176.0 to 182.0 °C |
Boiling Point: | 282.6 °C at 760 mmHg |
Flash Point: | 124.7 °C |
PSA: | 48.55000 |
LogP: | 2.68450 |
2-Acetylthiophene
formaldehyd
N,N-dimethylammonium chloride
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride In water; isopropyl alcohol for 6h; Reflux; | 94% |
With hydrogenchloride In water; isopropyl alcohol for 8h; Reflux; | 92.4% |
With hydrogenchloride In ethanol for 24h; Heating; | 91% |
2-Acetylthiophene
N,N-dimethyl(methylene)ammonium chloride
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
Conditions | Yield |
---|---|
In acetonitrile at 20℃; | 61% |
2-Acetylthiophene
N,N-dimethylammonium chloride
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride In isopropyl alcohol | |
With hydrogenchloride; paraformaldehyde In ethanol | 75.0 g (73%) |
With hydrogenchloride; paraformaldehyde In ethanol | 3.391 kg (85.7%) |
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
3-(N,N-dimethylamino)-1-(thien-2-yl)propan-1-ol
Conditions | Yield |
---|---|
With sodium tetrahydroborate; sodium hydroxide In methanol; water at 35 - 40℃; for 2h; | 95% |
With sodium tetrahydroborate; sodium hydroxide In ethanol; water at 20℃; pH=11 -Ca. 12; | 93.5% |
With sodium tetrahydroborate; sodium hydroxide In water at 20 - 71℃; for 7h; | 90.1% |
1-indoline
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
3-(indolin-1-yl)-1-(thiophen-2-yl)-1-propanone
Conditions | Yield |
---|---|
In ethanol; water for 1h; Reflux; | 95% |
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
(S)-3-dimethylamino-1-(2-thienyl)propan-1-ol
Conditions | Yield |
---|---|
With glucose dehydrogenase; D-glucose; Rhodosporidium toruloides carbonyl reductase 9 from Escherichia coli; NADPH; sodium hydroxide In aq. phosphate buffer at 30℃; for 4h; pH=7; Kinetics; Temperature; Enzymatic reaction; enantioselective reaction; | 92.1% |
With hydrogen; sodium hydrogencarbonate; (2R,4R)-4-(dicyclohexylphosphino)-2-(diphenylphosphino-methyl)-N-methyl-aminocarbonyl-pyrrolidine; di-μ-chloro-bis(1,5-cyclooctadiene)dirhodium In methanol; water at 30℃; under 75007.5 Torr; for 20h; | |
Multi-step reaction with 3 steps 1: sodium tetrahydroborate; sodium hydroxide / water / 7 h / 20 - 71 °C 2: toluene / 0.5 h / 80 °C 3: sodium hydroxide / water View Scheme |
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
p-Chlorothiophenol
3-(4-chlorophenylthio)-1-(thiophen-2-yl)-1-propanone
Conditions | Yield |
---|---|
In ethanol; water for 1h; Reflux; | 83% |
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
2-Naphthalenethiol
3-(naphthalen-2-ylthio)-1-(thiophen-2-yl)-1-propanone
Conditions | Yield |
---|---|
In ethanol; water for 1h; Reflux; | 83% |
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
2-carbomethoxyaniline
methyl 2-(3-oxo-3-(thiophen-2-yl)propylamino)benzoate
Conditions | Yield |
---|---|
In ethanol; water for 1h; Reflux; | 82% |
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
4-methylthiosemicarbazide
1-(N-methylthiocarbamoyl)-3-(thiophen-2-yl)-4,5-dihydropyrazole
Conditions | Yield |
---|---|
Stage #1: 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride; 4-methylthiosemicarbazide In isopropyl alcohol Inert atmosphere; Stage #2: With potassium hydroxide In ethanol; isopropyl alcohol | 78% |
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The 1-Propanone,3-(dimethylamino)-1-(2-thienyl)-, hydrochloride (1:1), with the CAS registry number 5424-47-5, is also known as BIM-0008383.P001. This chemical's molecular formula is C9H13NOS.HCl and molecular weight is 219.73. Its IUPAC name is called 3-(dimethylamino)-1-thiophen-2-ylpropan-1-one hydrochloride.
Physical properties of 1-Propanone,3-(dimethylamino)-1-(2-thienyl)-, hydrochloride (1:1): (1)ACD/LogP: 1.33; (2)ACD/LogD (pH 5.5): -1.49; (3)ACD/LogD (pH 7.4): 0.07; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 6.9; (8)#H bond acceptors: 2; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 4; (11)Flash Point: 124.7 °C; (12)Enthalpy of Vaporization: 52.15 kJ/mol; (13)Boiling Point: 282.6 °C at 760 mmHg; (14)Vapour Pressure: 0.00332 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(C)CCC(=O)C1=CC=CS1.Cl
(2)InChI: InChI=1S/C9H13NOS.ClH/c1-10(2)6-5-8(11)9-4-3-7-12-9;/h3-4,7H,5-6H2,1-2H3;1H
(3)InChIKey: HPVHJPMLORARSR-UHFFFAOYSA-N