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[ CAS No. 7574-64-3 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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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 7574-64-3
Chemical Structure| 7574-64-3
Chemical Structure| 7574-64-3
Structure of 7574-64-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 7574-64-3 ]

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Product Details of [ 7574-64-3 ]

CAS No. :7574-64-3 MDL No. :MFCD18260346
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :IUXVAIRMPDVFDK-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :12294534
Synonyms :

Calculated chemistry of [ 7574-64-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.16
TPSA : 38.91 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) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.0942 mg/ml ; 0.000528 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.115 mg/ml ; 0.000644 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0198 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 7574-64-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7574-64-3 ]

* 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 [ 7574-64-3 ]

[ 7574-64-3 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 7574-64-3 ]
  • [ 98-80-6 ]
  • 1-phenylisoquinolin-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; toluene; for 12.0h;Reflux; General procedure: [Intermediate 2-b] synthesized in [Scheme 2-2] (44 g, 0.104 mol), 2-bromonnitrobenzene (46,4 g, 0.23 mol), tetrakis (triphenylphosphine) palladium ( 3.62 g, 0.003 mol) and potassium carbonate (72.2 g, 0.522 mol) were added to 278.6 mL of 1,4-dioxane, 278.6 mL of toluene, and 92.8 mL of distilled water and refluxed for 12 hours. After cooling to room temperature, extraction with ethyl acetate, and separation by column chromatography to give [Intermediate 2-c] 31.2 g (61% yield).
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