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[ CAS No. 52761-74-7 ] {[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 52761-74-7
Chemical Structure| 52761-74-7
Chemical Structure| 52761-74-7
Structure of 52761-74-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52761-74-7 ]

CAS No. :52761-74-7 MDL No. :MFCD07395922
Formula : C8H8N4 Boiling Point : -
Linear Structure Formula :- InChI Key :IIPIRJPTGGFWIE-UHFFFAOYSA-N
M.W : 160.18 Pubchem ID :6492920
Synonyms :

Calculated chemistry of [ 52761-74-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.76
TPSA : 56.73 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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 0.4
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : 0.31
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.21 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 11.1 mg/ml ; 0.0696 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.05 mg/ml ; 0.00655 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 52761-74-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310-P321-P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 52761-74-7 ]

* 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.

  • Downstream synthetic route of [ 52761-74-7 ]

[ 52761-74-7 ] Synthesis Path-Downstream   1~1

  • 1
  • N,N-dimethylformamide azine dihydrochloride [ No CAS ]
  • [ 52761-74-7 ]
  • [ 681004-60-4 ]
YieldReaction ConditionsOperation in experiment
45% In benzene for 8h; Heating;
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