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[ CAS No. 38768-08-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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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| 38768-08-0
Chemical Structure| 38768-08-0
Structure of 38768-08-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38768-08-0 ]

CAS No. :38768-08-0 MDL No. :MFCD00671574
Formula : C14H12O4S Boiling Point : -
Linear Structure Formula :- InChI Key :AWUMFQREGHLKJB-UHFFFAOYSA-N
M.W : 276.31 Pubchem ID :562886
Synonyms :

Calculated chemistry of [ 38768-08-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.98
TPSA : 68.82 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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0331 mg/ml ; 0.00012 mol/l
Class : Soluble
Log S (Ali) : -4.39
Solubility : 0.0113 mg/ml ; 0.0000408 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.00142 mg/ml ; 0.00000513 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.87

Safety of [ 38768-08-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314-H317-H334 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 38768-08-0 ]

* 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 [ 38768-08-0 ]
  • Downstream synthetic route of [ 38768-08-0 ]

[ 38768-08-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 533-75-5 ]
  • [ 98-59-9 ]
  • [ 38768-08-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, p. 2531 - 2540
[2] Transition Metal Chemistry, 2014, vol. 39, # 5, p. 543 - 551
[3] Journal of Chemical Research - Part S, 1997, # 10, p. 362 - 363
[4] Tetrahedron, 2014, vol. 70, # 41, p. 7464 - 7469
[5] Dyes and Pigments, 2017, vol. 137, p. 532 - 538
[6] Chemical and pharmaceutical bulletin, 2002, vol. 50, # 7, p. 904 - 907
[7] Journal of Biological Inorganic Chemistry, 2011, vol. 16, # 2, p. 313 - 323
[8] Synthetic Communications, 2001, vol. 31, # 4, p. 487 - 503
[9] Organic and biomolecular chemistry, 2003, vol. 1, # 17, p. 3002 - 3003
[10] Chemistry - A European Journal, 2007, vol. 13, # 23, p. 6654 - 6666
[11] Patent: US4950686, 1990, A,
[12] Dalton Transactions, 2009, # 20, p. 4003 - 4011
[13] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 20, p. 6129 - 6132
[14] Organic Letters, 2015, vol. 17, # 16, p. 3948 - 3951
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