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[ CAS No. 1894189-67-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1894189-67-3
Chemical Structure| 1894189-67-3
Structure of 1894189-67-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1894189-67-3 ]

CAS No. :1894189-67-3 MDL No. :MFCD32856646
Formula : C18H24Br2N2Ni Boiling Point : -
Linear Structure Formula :- InChI Key :NVZXIOAQCPNGDB-UHFFFAOYSA-L
M.W : 486.90 Pubchem ID :156621014
Synonyms :

Calculated chemistry of [ 1894189-67-3 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.44
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 103.86
TPSA : 9.86 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.2
Log Po/w (WLOGP) : -1.25
Log Po/w (MLOGP) : 3.69
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.65
Solubility : 0.0000109 mg/ml ; 0.0000000224 mol/l
Class : Poorly soluble
Log S (Ali) : -7.23
Solubility : 0.0000287 mg/ml ; 0.0000000589 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.0134 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.56

Safety of [ 1894189-67-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1894189-67-3 ]

* 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 [ 1894189-67-3 ]

[ 1894189-67-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 870987-63-6 ]
  • [ 1894189-67-3 ]
  • [ 2248148-45-8 ]
YieldReaction ConditionsOperation in experiment
In chloroform-d1
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