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[ CAS No. 15833-63-3 ] {[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| 15833-63-3
Chemical Structure| 15833-63-3
Structure of 15833-63-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15833-63-3 ]

CAS No. :15833-63-3 MDL No. :MFCD20483437
Formula : C12H16O4S Boiling Point : -
Linear Structure Formula :- InChI Key :BNBVZUYOFJWGNJ-UHFFFAOYSA-N
M.W : 256.32 Pubchem ID :15335290
Synonyms :

Calculated chemistry of [ 15833-63-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.79
TPSA : 60.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.695 mg/ml ; 0.00271 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.5 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0853 mg/ml ; 0.000333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.37

Safety of [ 15833-63-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 UN#:2810
Hazard Statements:H301-H311-H331-H341 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15833-63-3 ]

* 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 [ 15833-63-3 ]
  • Downstream synthetic route of [ 15833-63-3 ]

[ 15833-63-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 15833-63-3 ]
  • [ 184950-35-4 ]
Reference: [1] Patent: WO2012/133861, 2012, A1,
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