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[ CAS No. 4139-61-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4139-61-1
Chemical Structure| 4139-61-1
Structure of 4139-61-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4139-61-1 ]

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Product Details of [ 4139-61-1 ]

CAS No. :4139-61-1 MDL No. :MFCD00239372
Formula : C9H5BrO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KNMCTCABMSGXGR-UHFFFAOYSA-N
M.W : 241.04 Pubchem ID :54691404
Synonyms :

Calculated chemistry of [ 4139-61-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.21
TPSA : 50.44 ?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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.175 mg/ml ; 0.000727 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.547 mg/ml ; 0.00227 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0307 mg/ml ; 0.000127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 4139-61-1 ]

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

Application In Synthesis of [ 4139-61-1 ]

* 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 [ 4139-61-1 ]

[ 4139-61-1 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 50-00-0 ]
  • [ 4139-61-1 ]
  • bis-(6-bromo-2,4-dioxo-chroman-3-yl)-methane [ No CAS ]
  • 2
  • [ 4139-61-1 ]
  • [ 141-82-2 ]
  • 9-bromo-pyrano[3,2-<i>c</i>]chromene-2,4,5-trione [ No CAS ]
  • 3
  • [ 1121-60-4 ]
  • [ 4139-61-1 ]
  • [ 95943-30-9 ]
  • 4
  • [ 4139-61-1 ]
  • 2-[4-(<i>N</i>-acetyl-anilino)-buta-1,3-dienyl]-3-methyl-benzooxazolium; iodide [ No CAS ]
  • [ 4699-04-1 ]
  • 5
  • [ 4139-61-1 ]
  • [ 71467-45-3 ]
  • [ 5003-07-6 ]
  • 6
  • [ 4139-61-1 ]
  • [ 24136-78-5 ]
  • [ 5002-76-6 ]
  • 7
  • [ 4139-61-1 ]
  • [ 62148-33-8 ]
  • [ 5002-79-9 ]
  • 8
  • [ 4139-61-1 ]
  • [ 62196-30-9 ]
  • [ 4699-03-0 ]
  • 9
  • [ 4139-61-1 ]
  • 2-[4<i>t</i>-(<i>N</i>-acetyl-anilino)-buta-1,3-dien-<i>t</i>-yl]-1-methyl-quinolinium; iodide [ No CAS ]
  • [ 4699-07-4 ]
  • 10
  • [ 4139-61-1 ]
  • [ 41682-06-8 ]
  • [ 5002-77-7 ]
  • 11
  • [ 4139-61-1 ]
  • [ 112658-19-2 ]
  • [ 4699-06-3 ]
  • 12
  • [ 4139-61-1 ]
  • [ 135692-19-2 ]
  • [ 5002-78-8 ]
  • 13
  • [ 4139-61-1 ]
  • [ 111065-21-5 ]
  • [ 4699-05-2 ]
  • 14
  • [ 4139-61-1 ]
  • [ 34173-12-1 ]
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