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[ CAS No. 54329-54-3 ]

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2D
Chemical Structure| 54329-54-3
Chemical Structure| 54329-54-3
Structure of 54329-54-3 *Storage: {[proInfo.prStorage]}

Quality Control of [ 54329-54-3 ]

Related Doc. of [ 54329-54-3 ]

SDS

Product Details of [ 54329-54-3 ]

CAS No. :54329-54-3MDL No. :MFCD05667936
Formula : C11H13NO2 Boiling Point : 343°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :191.23Pubchem ID :3157491
Synonyms :

Computed Properties of [ 54329-54-3 ]

TPSA : 40.5 H-Bond Acceptor Count : 3
XLogP3 : -0.9 H-Bond Donor Count : 1
SP3 : 0.36 Rotatable Bond Count : 1

Safety of [ 54329-54-3 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 54329-54-3 ]

  • Upstream synthesis route of [ 54329-54-3 ]

[ 54329-54-3 ] Synthesis Path-Upstream   1~2

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YieldReaction ConditionsOperation in experiment
53% With hydrogenchloride; formaldehyd In formic acid; water PREPARATION 3
2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
A solution of 0.364 g (2.07 mmol) of 3-carboxy-1,2,3,4-tetrahydroisoquinoline in 25 mL of formic acid was combined with 2.5 mL of 37percent formaldehyde.
The resulting mixture was allowed to reflux for approximately 17 hours.
After cooling, the mixture was contentrated under reduced pressure to provide a gum.
This gum was dissolved in 3.0 mL of water, adjusted to a pH 2 using hydrochloric acid and then purified using ion-exchange chromatography (Dowex 50x-8, 100 meshcation) to provide 0.21 g of a yellow powder.
Yield: 53percent
1 H NMR (DMSO-d6): δ2.56 (S, 3H), 3.01 (m, 2H), 3.48 (t, 1H), 3.9 (dd, 2H) 7.05 (m, 1H), 7.13 (m, 3H).
MS (FD): m/e 192 (M+2).
Reference: [1] Patent: US5491166, 1996, A
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  • [ 54329-54-3 ]
Reference: [1] Patent: WO2010/83384, 2010, A2. Location in patent: Page/Page column 64
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