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[ CAS No. 3616-56-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 3616-56-6
Chemical Structure| 3616-56-6
Structure of 3616-56-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3616-56-6 ]

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Product Details of [ 3616-56-6 ]

CAS No. :3616-56-6 MDL No. :MFCD00009232
Formula : C8H19NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SSFAUOAQOOISRQ-UHFFFAOYSA-N
M.W : 161.24 Pubchem ID :77163
Synonyms :

Calculated chemistry of [ 3616-56-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.64
TPSA : 21.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.99
Solubility : 16.4 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 19.9 mg/ml ; 0.123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.5
Solubility : 5.12 mg/ml ; 0.0318 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 3616-56-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3616-56-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 3616-56-6 ]

[ 3616-56-6 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 3616-56-6 ]
  • [ 52334-92-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water; at 0 - 40℃; for 5h; Sodium 2-Dimethylamino-1-hydroxy-ethanesulfonate To a 5 L jacket reactor, (Dimethylamino)acetaldehyde diethyl acetal (400 g) and Water (200 mL) is charged at room temperature. Start agitation and cool the system down to 0 C., then Conc. HCl aqueous solution (37 wt %, 480 g) is added within 1 h, followed by stirring at 40 C. for 4 h. At this point, a solution of sodium metasulphite (424 g) in water (720 mL) is added into the above system within 40 min, and keep stirring at 40 C. for 2 h. The ethanol (2 L) is added and cool the mixture to 0 C., followed by filteration and washing with ethanol to get a white cake, which is dried in vacuo at 45 C. for 6 h to give desired compound 1 in 84% yield (474 g) and >98% NMR purity.
With hydrogenchloride; In water; at 0 - 40℃; for 12h;Inert atmosphere; Under the protection of N2, 6mol /l of HCl 11.7mL L of (0.07mol), cooled to 0 C, then dropwise added solution of (dimethylamino)acetaldehyde diethyl acetal 9.1mL (0. 05mol) then hydrolysis at 40 C for 12h, cooled to 0 C, the standby (stand by liquid A)
With hydrogenchloride; In water; at 30℃; 1 Concentrated hydrochloric acid plus purified water (1) after dilution,Transfer to a 10L reactorWarm up to about 30C. Under nitrogen protection,The dimethylamino acetaldehyde diethyl acetal was slowly added dropwise to the diluted hydrochloric acid,About 2 hours after the addition,The reaction was stirred overnight at about 30C. MakeBefore use, neutralize to neutral with solid sodium carbonate,Inorganic salts are filtered away.
With hydrogenchloride; In water; at 40℃; Concentrated hydrochloric acid (5 mL) and water (2 mL) were added to a 50mL of flask and then heated to 40C. N,N-<strong>[3616-56-6]dimethylaminoacetaldehyde diethyl acetal</strong> was added to the reaction flask and the mixture was stirred at 40C overnight.

  • 2
  • [ 3616-56-6 ]
  • [ 108372-22-1 ]
  • 3
  • (2,2-diethoxy-ethyl)-dimethyl-propyl-ammonium; iodide [ No CAS ]
  • [ 3616-56-6 ]
  • 5
  • [ 124-40-3 ]
  • [ 621-62-5 ]
  • [ 3616-56-6 ]
  • 7
  • [ 3616-56-6 ]
  • [ 57313-49-2 ]
  • [ 57313-42-5 ]
  • 8
  • [ 3616-56-6 ]
  • [ 4072-67-7 ]
  • [ 13717-24-3 ]
  • 9
  • [ 3616-56-6 ]
  • [ 57313-48-1 ]
  • [ 51211-09-7 ]
  • 10
  • [ 3616-56-6 ]
  • [ 946-03-2 ]
  • [ 57313-40-3 ]
  • 11
  • [ 3616-56-6 ]
  • [ 506-59-2 ]
  • [ 19289-58-8 ]
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