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[ CAS No. 154445-78-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
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Chemical Structure| 154445-78-0
Chemical Structure| 154445-78-0
Structure of 154445-78-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 154445-78-0 ]

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Alternatived Products of [ 154445-78-0 ]

Product Details of [ 154445-78-0 ]

CAS No. :154445-78-0 MDL No. :MFCD01317847
Formula : C13H17ClO3S Boiling Point : -
Linear Structure Formula :- InChI Key :HLJKUZUILACRPQ-UHFFFAOYSA-N
M.W : 288.79 Pubchem ID :4172279
Synonyms :

Calculated chemistry of [ 154445-78-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 73.42
TPSA : 51.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.02
Log Po/w (XLOGP3) : 3.66
Log Po/w (WLOGP) : 4.33
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.88
Consensus Log Po/w : 3.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.12
Solubility : 0.0221 mg/ml ; 0.0000764 mol/l
Class : Moderately soluble
Log S (Ali) : -4.44
Solubility : 0.0106 mg/ml ; 0.0000366 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.15
Solubility : 0.00205 mg/ml ; 0.0000071 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 154445-78-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 154445-78-0 ]

* 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 [ 154445-78-0 ]
  • Downstream synthetic route of [ 154445-78-0 ]

[ 154445-78-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 142874-81-5 ]
  • [ 154445-78-0 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 49, p. 7829 - 7832
  • 2
  • [ 697-82-5 ]
  • [ 154445-78-0 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 49, p. 7829 - 7832
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