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[ CAS No. 700-96-9 ] {[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+
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3d Animation Molecule Structure of 700-96-9
Chemical Structure| 700-96-9
Chemical Structure| 700-96-9
Structure of 700-96-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 700-96-9 ]

CAS No. :700-96-9 MDL No. :MFCD00052823
Formula : C8H10O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MTKAJLNGIVXZIS-UHFFFAOYSA-N
M.W : 170.23 Pubchem ID :136539
Synonyms :

Calculated chemistry of [ 700-96-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.68
TPSA : 57.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.726 mg/ml ; 0.00426 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.313 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.298 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 700-96-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:2810
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 700-96-9 ]

* 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 [ 700-96-9 ]
  • Downstream synthetic route of [ 700-96-9 ]

[ 700-96-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 700-96-9 ]
  • [ 23095-31-0 ]
Reference: [1] Green Chemistry, 2014, vol. 16, # 6, p. 3125 - 3131
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