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[ CAS No. 104372-31-8 ] {[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+
3d Animation Molecule Structure of 104372-31-8
Chemical Structure| 104372-31-8
Chemical Structure| 104372-31-8
Structure of 104372-31-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104372-31-8 ]

CAS No. :104372-31-8 MDL No. :MFCD30486441
Formula : C10H15NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 229.30 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 104372-31-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.11
TPSA : 58.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.53 mg/ml ; 0.00668 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.22 mg/ml ; 0.00531 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.6
Solubility : 5.71 mg/ml ; 0.0249 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.61

Safety of [ 104372-31-8 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 104372-31-8 ]

* 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 [ 104372-31-8 ]
  • Downstream synthetic route of [ 104372-31-8 ]

[ 104372-31-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 107869-45-4 ]
  • [ 104372-31-8 ]
Reference: [1] Organic Process Research and Development, 2018, vol. 22, # 3, p. 321 - 327
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