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[ CAS No. 3144-16-9 ] {[proInfo.proName]}

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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 3144-16-9
Chemical Structure| 3144-16-9
Structure of 3144-16-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3144-16-9 ]

CAS No. :3144-16-9 MDL No. :MFCD00064157
Formula : C10H16O4S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 232.30 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 3144-16-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.17
TPSA : 79.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 1.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.49
Solubility : 7.54 mg/ml ; 0.0325 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 3.79 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.37 mg/ml ; 0.0102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.69

Safety of [ 3144-16-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P234-P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338 UN#:3261
Hazard Statements:H314-H290 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3144-16-9 ]

* 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 [ 3144-16-9 ]
  • Downstream synthetic route of [ 3144-16-9 ]

[ 3144-16-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3144-16-9 ]
  • [ 60886-80-8 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 11, p. 3286 - 3290
[2] Journal of the American Chemical Society, 1938, vol. 60, p. 2794
[3] Synthetic Communications, 1995, vol. 25, # 21, p. 3323 - 3327
[4] Journal of Organic Chemistry, 2004, vol. 69, # 26, p. 9269 - 9284
[5] Organic Letters, 2000, vol. 2, # 26, p. 4157 - 4160
[6] Liebigs Annalen der Chemie, 1989, p. 739 - 750
[7] Tetrahedron Letters, 2013, vol. 54, # 32, p. 4247 - 4249
[8] Organic Syntheses, 1990, vol. 69, p. 158 - 158
[9] Beilstein Journal of Organic Chemistry, 2017, vol. 13, p. 1230 - 1238
  • 2
  • [ 866783-12-2 ]
  • [ 3144-16-9 ]
  • [ 155974-00-8 ]
  • [ 1031767-75-5 ]
  • [ 148849-67-6 ]
Reference: [1] Patent: WO2016/193386, 2016, A2, . Location in patent: Page/Page column 16; 17
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