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[ CAS No. 607-69-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 607-69-2
Chemical Structure| 607-69-2
Structure of 607-69-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 607-69-2 ]

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Product Details of [ 607-69-2 ]

CAS No. :607-69-2 MDL No. :MFCD04086742
Formula : C8H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :CNGRGEDXKHIFIL-UHFFFAOYSA-N
M.W : 180.59 Pubchem ID :135443232
Synonyms :

Calculated chemistry of [ 607-69-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.37
TPSA : 45.75 ?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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.189 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.27 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0255 mg/ml ; 0.000141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 607-69-2 ]

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

Application In Synthesis of [ 607-69-2 ]

* 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 [ 607-69-2 ]

[ 607-69-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6789-94-2 ]
  • [ 607-69-2 ]
  • [ 345208-83-5 ]
  • 2
  • [ 607-69-2 ]
  • [ 127294-75-1 ]
  • [ 22115-41-9 ]
  • 2-((2-(3-aminopiperidin-1-yl)-4-oxoquinazolin-3(4H)-yl)methyl)benzonitrile [ No CAS ]
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