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

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3d Animation Molecule Structure of 3616-56-6
Chemical Structure| 3616-56-6
Chemical Structure| 3616-56-6
Structure of 3616-56-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3616-56-6 ]

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

Calculated chemistry of [ 3616-56-6 ]

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 Ų

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:
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.

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

[ 3616-56-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 67-56-1 ]
  • [ 645-36-3 ]
  • [ 3616-56-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 10, p. 2530 - 2533
  • 2
  • [ 124-40-3 ]
  • [ 2032-35-1 ]
  • [ 3616-56-6 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1945, vol. <5> 12, p. 845,858
[2] Bulletin de la Societe Chimique de France, 1965, p. 2175 - 2182
  • 3
  • [ 124-40-3 ]
  • [ 621-62-5 ]
  • [ 3616-56-6 ]
Reference: [1] Chemische Berichte, 1897, vol. 30, p. 1514
  • 4
  • [ 3616-56-6 ]
  • [ 1413945-87-5 ]
YieldReaction ConditionsOperation in experiment
89.6%
Stage #1: With hydrogenchloride In water at 40℃; for 3 h;
Stage #2: With sodium metabisulfite In water for 1 h;
40 g of dimethylaminoacetaldehyde diethylacetal are heated to 400C in a mixture of 48 g cone, hydrochloric acid and 20 ml of water for 3 h. Then a solution of 42.4 g sodium pyrosulphite in 72 ml of water (sodium hydrogen sulphite solution) is added dropwise and the mixture is stirred for 1 h. 200 ml of ethanol are added and then the mixture is stirred for 2 h at 00C. The suspension is suction filtered, washed with 160 ml of ethanol and dried at 45C in vacuo. Yield: 42.5 g (89.6 percent of theoretical) decomp.: from 180C
Reference: [1] Patent: WO2007/85638, 2007, A1, . Location in patent: Page/Page column 23
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