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[ CAS No. 1413945-87-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1413945-87-5
Chemical Structure| 1413945-87-5
Chemical Structure| 1413945-87-5
Structure of 1413945-87-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1413945-87-5 ]

CAS No. :1413945-87-5 MDL No. :MFCD28139076
Formula : C4H11NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :XALXJVVARIGVBA-UHFFFAOYSA-N
M.W : 169.20 Pubchem ID :73554240
Synonyms :

Calculated chemistry of [ 1413945-87-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.97
TPSA : 97.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.13
Log Po/w (XLOGP3) : -0.66
Log Po/w (WLOGP) : 0.29
Log Po/w (MLOGP) : -1.78
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : -0.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.34
Solubility : 77.1 mg/ml ; 0.456 mol/l
Class : Very soluble
Log S (Ali) : -0.9
Solubility : 21.1 mg/ml ; 0.125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.24
Solubility : 97.4 mg/ml ; 0.575 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 1413945-87-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1413945-87-5 ]

* 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 [ 1413945-87-5 ]
  • Downstream synthetic route of [ 1413945-87-5 ]

[ 1413945-87-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 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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