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[ CAS No. 29683-84-9 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 29683-84-9
Chemical Structure| 29683-84-9
Chemical Structure| 29683-84-9
Structure of 29683-84-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 29683-84-9 ]

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Product Details of [ 29683-84-9 ]

CAS No. :29683-84-9 MDL No. :MFCD00022509
Formula : C5H5NOS Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 127.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 29683-84-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.7
TPSA : 60.83 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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.73 mg/ml ; 0.00574 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.187 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 9.13 mg/ml ; 0.0718 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 29683-84-9 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501 UN#:1325
Hazard Statements:H228-H302-H317-H319-H341-H351 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 29683-84-9 ]

* 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 [ 29683-84-9 ]
  • Downstream synthetic route of [ 29683-84-9 ]

[ 29683-84-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 29683-84-9 ]
  • [ 4298-52-6 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 44, p. 6088 - 6091
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