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[ CAS No. 5190-68-1 ] {[proInfo.proName]}

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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+
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3d Animation Molecule Structure of 5190-68-1
Chemical Structure| 5190-68-1
Chemical Structure| 5190-68-1
Structure of 5190-68-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5190-68-1 ]

CAS No. :5190-68-1 MDL No. :MFCD00228682
Formula : C8H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :GVRRXASZZAKBMN-UHFFFAOYSA-N
M.W : 164.59 Pubchem ID :78864
Synonyms :

Calculated chemistry of [ 5190-68-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.55
TPSA : 25.78 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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.113 mg/ml ; 0.000684 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.273 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0191 mg/ml ; 0.000116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 5190-68-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5190-68-1 ]

* 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 [ 5190-68-1 ]
  • Downstream synthetic route of [ 5190-68-1 ]

[ 5190-68-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 5190-68-1 ]
  • [ 253-82-7 ]
YieldReaction ConditionsOperation in experiment
58% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at 25℃; for 1 h; Inert atmosphere General procedure: PdCl2(dppf), PdCl2(tbpf) and (A.caPhos)PdCl2. A mixture of the halogenated heterocycle (0.66 mmol) in anhydrous THF (13.2 mL) was degassed by bubbling argon for few minutes. Then, PdCl2(dppf) (27.0 mg, 0.033 mmol, 5.0 molpercent), TMEDA (0.130 g, 1.12 mmol, 1.7 equiv) and finally NaBH4 (42.4 mg, 1.12 mmol, 1.7 equiv) were introduced in sequence. The mixture was stirred at room temperature under argon for the proper time and then worked up as described above.
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 191 - 209
  • 2
  • [ 5190-68-1 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
[2] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
[3] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
  • 3
  • [ 5190-68-1 ]
  • [ 15018-66-3 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 1354
[2] Journal of the Chemical Society, 1944, p. 619,622
[3] Journal of the Chemical Society, 1949, p. 1354
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