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[ CAS No. 17249-90-0 ] {[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+
3d Animation Molecule Structure of 17249-90-0
Chemical Structure| 17249-90-0
Chemical Structure| 17249-90-0
Structure of 17249-90-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 17249-90-0 ]

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Product Details of [ 17249-90-0 ]

CAS No. :17249-90-0 MDL No. :MFCD00022490
Formula : C5H4Cl2S Boiling Point : -
Linear Structure Formula :- InChI Key :BUWSFDLUTRHPBO-UHFFFAOYSA-N
M.W : 167.06 Pubchem ID :268910
Synonyms :

Calculated chemistry of [ 17249-90-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.3
TPSA : 28.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 4.29
Consensus Log Po/w : 3.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0272 mg/ml ; 0.000163 mol/l
Class : Soluble
Log S (Ali) : -4.18
Solubility : 0.011 mg/ml ; 0.0000659 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.0881 mg/ml ; 0.000527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.27

Safety of [ 17249-90-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310+P330-P305+P351+P338+P310 UN#:2810
Hazard Statements:H301-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17249-90-0 ]

* 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 [ 17249-90-0 ]
  • Downstream synthetic route of [ 17249-90-0 ]

[ 17249-90-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 616-44-4 ]
  • [ 17249-90-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1991, vol. 64, # 8, p. 2566 - 2568
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 333
  • 2
  • [ 7791-25-5 ]
  • [ 616-44-4 ]
  • [ 17249-90-0 ]
Reference: [1] Patent: US5500405, 1996, A,
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