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[ CAS No. 4623-55-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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 4623-55-6
Chemical Structure| 4623-55-6
Chemical Structure| 4623-55-6
Structure of 4623-55-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4623-55-6 ]

CAS No. :4623-55-6 MDL No. :MFCD00277568
Formula : C6H6N2S Boiling Point : -
Linear Structure Formula :- InChI Key :VVLPOLLOKMOHOP-UHFFFAOYSA-N
M.W : 138.19 Pubchem ID :264281
Synonyms :

Calculated chemistry of [ 4623-55-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.4
TPSA : 78.05 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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.695 mg/ml ; 0.00503 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.0975 mg/ml ; 0.000705 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.75
Solubility : 2.45 mg/ml ; 0.0177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 4623-55-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P311 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4623-55-6 ]

* 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 [ 4623-55-6 ]
  • Downstream synthetic route of [ 4623-55-6 ]

[ 4623-55-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4623-55-6 ]
  • [ 503-38-8 ]
  • [ 56844-38-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 9, p. 2079 - 2085
[2] Patent: US2008/132490, 2008, A1, . Location in patent: Page/Page column 19-20
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