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[ CAS No. 16429-44-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16429-44-0
Chemical Structure| 16429-44-0
Chemical Structure| 16429-44-0
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Product Details of [ 16429-44-0 ]

CAS No. :16429-44-0 MDL No. :MFCD12028675
Formula : C6H6BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :VLJIODKDXFJLRA-UHFFFAOYSA-N
M.W : 221.48 Pubchem ID :351528
Synonyms :

Calculated chemistry of [ 16429-44-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.96
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.319 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.563 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.155 mg/ml ; 0.0007 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 16429-44-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16429-44-0 ]

* 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 [ 16429-44-0 ]
  • Downstream synthetic route of [ 16429-44-0 ]

[ 16429-44-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 34033-41-5 ]
  • [ 16429-44-0 ]
Reference: [1] Journal of the Indian Chemical Society, 1984, vol. 61, # 11;12, p. 1053 - 1056
[2] Patent: WO2016/16421, 2016, A1, . Location in patent: Page/Page column 59
  • 2
  • [ 875-51-4 ]
  • [ 16429-44-0 ]
Reference: [1] Patent: WO2016/16421, 2016, A1,
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