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[ CAS No. 6639-57-2 ] {[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+
3d Animation Molecule Structure of 6639-57-2
Chemical Structure| 6639-57-2
Chemical Structure| 6639-57-2
Structure of 6639-57-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6639-57-2 ]

CAS No. :6639-57-2 MDL No. :MFCD00526215
Formula : C8H5NOS Boiling Point : -
Linear Structure Formula :- InChI Key :RHKPJTFLRQNNGJ-UHFFFAOYSA-N
M.W : 163.20 Pubchem ID :241608
Synonyms :

Calculated chemistry of [ 6639-57-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.01
TPSA : 58.2 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.539 mg/ml ; 0.0033 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.441 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.202 mg/ml ; 0.00124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 6639-57-2 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P261-P264-P270-P280-P285-P301+P312+P330-P304+P341-P305+P351+P338-P337+P313-P342+P311-P501 UN#:N/A
Hazard Statements:H302-H319-H334 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6639-57-2 ]

* 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 [ 6639-57-2 ]
  • Downstream synthetic route of [ 6639-57-2 ]

[ 6639-57-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6639-57-2 ]
  • [ 42182-65-0 ]
Reference: [1] Patent: CN108530438, 2018, A,
  • 2
  • [ 6639-57-2 ]
  • [ 37859-43-1 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 54, p. 7545 - 7548
  • 3
  • [ 6639-57-2 ]
  • [ 106086-78-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 1, p. 43 - 45
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