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[ CAS No. 1074-40-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1074-40-4
Chemical Structure| 1074-40-4
Structure of 1074-40-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1074-40-4 ]

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Product Citations

Product Details of [ 1074-40-4 ]

CAS No. :1074-40-4 MDL No. :MFCD03428360
Formula : C5H4Cl2N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :WDELVDLDINRUQF-UHFFFAOYSA-N
M.W : 179.00 Pubchem ID :12052160
Synonyms :

Calculated chemistry of [ 1074-40-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.54
TPSA : 35.01 ?2

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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 0.95
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.248 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.279 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.175 mg/ml ; 0.000975 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 1074-40-4 ]

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

Application In Synthesis of [ 1074-40-4 ]

* 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 [ 1074-40-4 ]

[ 1074-40-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 123-00-2 ]
  • [ 1074-40-4 ]
  • [ 104665-82-9 ]
  • 2
  • [ 124-41-4 ]
  • [ 1074-40-4 ]
  • [ 6320-15-6 ]
  • 3
  • [ 75053-80-4 ]
  • [ 1074-40-4 ]
  • 4-chloro-2-methoxy-6-[4-(3-trifluoromethyl-phenoxy)-phenoxy]-pyrimidine [ No CAS ]
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