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[ CAS No. 96-53-7 ] {[proInfo.proName]}

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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+
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3d Animation Molecule Structure of 96-53-7
Chemical Structure| 96-53-7
Chemical Structure| 96-53-7
Structure of 96-53-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 96-53-7 ]

CAS No. :96-53-7 MDL No. :MFCD00126013
Formula : C3H5NS2 Boiling Point : -
Linear Structure Formula :- InChI Key :WGJCBBASTRWVJL-UHFFFAOYSA-N
M.W : 119.21 Pubchem ID :2723699
Synonyms :
Chemical Name :4,5-Dihydrothiazole-2-thiol

Calculated chemistry of [ 96-53-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.95
TPSA : 76.46 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : -0.24
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.16
Solubility : 8.27 mg/ml ; 0.0694 mol/l
Class : Very soluble
Log S (Ali) : -2.11
Solubility : 0.922 mg/ml ; 0.00773 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.91
Solubility : 14.5 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.1

Safety of [ 96-53-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310+P330-P302+P352-P305+P351+P338+P310 UN#:2811
Hazard Statements:H301-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 96-53-7 ]

* 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 [ 96-53-7 ]
  • Downstream synthetic route of [ 96-53-7 ]

[ 96-53-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 96-53-7 ]
  • [ 74-88-4 ]
  • [ 19975-56-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2014, vol. 51, # SUPPL. 1, p. E216-E221
[2] Journal of Heterocyclic Chemistry, 1973, vol. 10, # 5, p. 791 - 794
[3] Journal of Heterocyclic Chemistry, 1976, vol. 13, # 5, p. 977 - 979
  • 2
  • [ 67-56-1 ]
  • [ 96-53-7 ]
  • [ 19975-56-5 ]
Reference: [1] Heterocycles, 2010, vol. 81, # 2, p. 413 - 420
  • 3
  • [ 96-53-7 ]
  • [ 156-57-0 ]
Reference: [1] Asian Journal of Chemistry, 2010, vol. 22, # 4, p. 3221 - 3227
  • 4
  • [ 870-24-6 ]
  • [ 96-53-7 ]
  • [ 156-57-0 ]
Reference: [1] Patent: US4507500, 1985, A,
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