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[ CAS No. 765-58-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 765-58-2
Chemical Structure| 765-58-2
Structure of 765-58-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 765-58-2 ]

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Product Details of [ 765-58-2 ]

CAS No. :765-58-2 MDL No. :MFCD00130103
Formula : C5H5BrS Boiling Point : No data available
Linear Structure Formula :- InChI Key :ACDLOOGOFKSUPO-UHFFFAOYSA-N
M.W : 177.06 Pubchem ID :69831
Synonyms :

Calculated chemistry of [ 765-58-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.98
TPSA : 28.24 ?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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 3.71
Consensus Log Po/w : 2.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0746 mg/ml ; 0.000421 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.0911 mg/ml ; 0.000515 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.221 mg/ml ; 0.00125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 765-58-2 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 765-58-2 ]

* 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 [ 765-58-2 ]

[ 765-58-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 765-58-2 ]
  • [ 3141-24-0 ]
  • 3'-bromo-5,5''-dimethyl-2,2':5',2''-terthiophene [ No CAS ]
  • 2
  • [ 765-58-2 ]
  • [ 3141-24-0 ]
  • [ 378790-15-9 ]
  • [ 1030358-91-8 ]
  • 3
  • [ 765-58-2 ]
  • [ 17626-75-4 ]
  • [ 16303-58-5 ]
  • [ 1062176-91-3 ]
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Technical Information

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