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[ CAS No. 1384122-86-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1384122-86-4
Chemical Structure| 1384122-86-4
Structure of 1384122-86-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1384122-86-4 ]

CAS No. :1384122-86-4 MDL No. :MFCD23099561
Formula : C14H14N2O6S Boiling Point : -
Linear Structure Formula :- InChI Key :MTVNGWUZKIOSEX-UHFFFAOYSA-N
M.W : 338.34 Pubchem ID :70700272
Synonyms :

Calculated chemistry of [ 1384122-86-4 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 7
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 83.22
TPSA : 118.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : -0.69
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.183 mg/ml ; 0.000541 mol/l
Class : Soluble
Log S (Ali) : -4.36
Solubility : 0.0147 mg/ml ; 0.0000436 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.51
Solubility : 0.0104 mg/ml ; 0.0000307 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.98

Safety of [ 1384122-86-4 ]

Signal Word:Danger Class:4.1,6.1
Precautionary Statements:P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:2926
Hazard Statements:H228-H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1384122-86-4 ]

* 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 [ 1384122-86-4 ]
  • Downstream synthetic route of [ 1384122-86-4 ]

[ 1384122-86-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 21038-22-2 ]
  • [ 1694-92-4 ]
  • [ 1384122-86-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 9 - 34
  • 2
  • [ 2014-61-1 ]
  • [ 1384122-86-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 9 - 34
  • 3
  • [ 105-13-5 ]
  • [ 1384122-86-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 9 - 34
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