Home Cart 0 Sign in  

[ CAS No. 10387-40-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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| 10387-40-3
Chemical Structure| 10387-40-3
Structure of 10387-40-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 10387-40-3 ]

Related Doc. of [ 10387-40-3 ]

Alternatived Products of [ 10387-40-3 ]

Product Details of [ 10387-40-3 ]

CAS No. :10387-40-3 MDL No. :MFCD00137704
Formula : C2H3KOS Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 114.21 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 10387-40-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 19.15
TPSA : 55.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.32
Log Po/w (XLOGP3) : 0.39
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : -0.37
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : -0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.79
Solubility : 18.4 mg/ml ; 0.161 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 8.78 mg/ml ; 0.0769 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.28
Solubility : 220.0 mg/ml ; 1.93 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 10387-40-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10387-40-3 ]

* 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 [ 10387-40-3 ]
  • Downstream synthetic route of [ 10387-40-3 ]

[ 10387-40-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 607-24-9 ]
  • [ 10387-40-3 ]
  • [ 20686-65-1 ]
YieldReaction ConditionsOperation in experiment
65% at 130℃; for 3 h; Surfactant mediated solvent-free protocols were also successfully extended to the conversion of aryl nitro compounds to aryl acetamides. Thus, solvent-free acetamidation reactions involved treating a mixture of the aryl nitro compound (1 eq) with potassium thioacetate (4 eq.) in presence of dry Triton-X 405 (cat) at about 130 DEG C for about 3 hours producing the corresponding arylacetamide in greater than about 95percent conversion (HPLC and GC) and selectivity. Representative results for acetamidation of aryl nitro compounds are summarized in Table 2. The general reaction for the acetamidation of the aryl nitro compound is as follows:
Reference: [1] Patent: WO2006/23763, 2006, A1, . Location in patent: Page/Page column 12; 14
[2] Patent: WO2006/23763, 2006, A1, . Location in patent: Page/Page column 12; 14
  • 2
  • [ 607-24-9 ]
  • [ 10387-40-3 ]
  • [ 70365-38-7 ]
  • [ 20686-65-1 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 11, p. 1861 - 1864
  • 3
  • [ 507-09-5 ]
  • [ 10387-40-3 ]
Reference: [1] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1983, vol. 38, # 12, p. 1585 - 1590
[2] Patent: US2012/40930, 2012, A1, . Location in patent: Page/Page column 77
  • 4
  • [ 463-51-4 ]
  • [ 10387-40-3 ]
Reference: [1] Patent: WO2004/78706, 2004, A1, . Location in patent: Page/Page column 6-7
  • 5
  • [ 40499-83-0 ]
  • [ 10387-40-3 ]
  • [ 23123-19-5 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 3, p. 1732 - 1736
  • 6
  • [ 623-04-1 ]
  • [ 10387-40-3 ]
  • [ 16375-88-5 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 3, p. 1732 - 1736
  • 7
  • [ 940943-40-8 ]
  • [ 10387-40-3 ]
  • [ 940943-37-3 ]
YieldReaction ConditionsOperation in experiment
27%
Stage #1: With hydrogen bromide In acetic acid; N,N-dimethyl-formamide at 45℃;
Stage #2: With pyrrolidone hydrotribromide In acetic acid; N,N-dimethyl-formamide at 50℃; for 1 h;
[0195] The flask was purged with nitrogen and charged with N-(5-Acetyl-pyridin- 2-yl)-4-(3-dimethylamino-propoxy)-benzenesulfonamide (100 g, 0.265 mol) and 40OmL of dimethylformamide. Stirring was begun, and to it was added dropwise 98 mL of 32percent HBr in acetic acid (0.53 mol). During the course of the addition the <n="49"/>temperature rose to 45°C. To this was added in one portion pyrrolidone hydrotribromide (13Og, 0.262 mol). After the addition was complete the mixture was heated to 500C for lhour. The mixture was allowed to cool to 35°C and to it was added potassium thioacetate (60.5g, 0.53 mol) in one portion. The resulting mixture was stirred at room temperature for one hour. It was then filtered through a medium porosity frit to remove inorganic salts and the filtrate was poured into 2L of isopropanol. This cloudy mixture was placed in a -200C freezer overnight. It was then allowed to stand at room temperature for 30 minutes and the clear, pale yellow supernatant was decanted away. The insoluble residue was suspended in 500 mL dichloromethane and vigorously stirred. To it was added a solution of dibasic potassium phosphate trihydrate (14Og, 0.53 mol) in 700 mL of water. The mixture was stirred for 15 minutes; most of the desired material precipitated from solution and adhered to the walls of the vessel. The aqueous layer was removed and extracted with dichloromethane. The combined organic extracts and insoluble residue were loaded on a plug of 90Og dry silica and eluted with IL fractions of 20percent methanol in dichloromethane. Fractions 3-20 were concentrated to give thioacetic acid S-(2-{6-[4- (3-dimethylamino-propoxy)-benzenesulfonylamino]-pyridin-3-yl}-2-oxo-ethyl) ester as a tan solid (32.1 g, 27percent). 1H-NMR (400 MHz, DMSO) δ 8.66 (s, IH), 7.94 (d, IH), 7.77 (d, 2H), 6.98 (d, 2H), 6.90 (d, IH), 4.34 (s, 2H), 4.03 (t, 2H), 2.68 (t, 2H), 2.40 (s, 6H), 2.33 (s, 3H), 1.88-1.98 (m, 2H); [M+H]+ 452.
Reference: [1] Patent: WO2008/73733, 2008, A1, . Location in patent: Page/Page column 45; 47-48
  • 8
  • [ 10387-40-3 ]
  • [ 940943-37-3 ]
Reference: [1] Patent: US2007/135438, 2007, A1, . Location in patent: Page/Page column 17
[2] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 23, p. 6093 - 6096
Recommend Products
Same Skeleton Products
Historical Records