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[ CAS No. 2039-88-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2039-88-5
Chemical Structure| 2039-88-5
Structure of 2039-88-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2039-88-5 ]

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Product Citations

Product Details of [ 2039-88-5 ]

CAS No. :2039-88-5 MDL No. :MFCD00000076
Formula : C8H7Br Boiling Point : -
Linear Structure Formula :- InChI Key :SSZOCHFYWWVSAI-UHFFFAOYSA-N
M.W : 183.05 Pubchem ID :16264
Synonyms :

Calculated chemistry of [ 2039-88-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.23
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 2.98
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 3.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.053 mg/ml ; 0.00029 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.156 mg/ml ; 0.000853 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0369 mg/ml ; 0.000202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 2039-88-5 ]

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

Application In Synthesis of [ 2039-88-5 ]

* 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 [ 2039-88-5 ]

[ 2039-88-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 2039-88-5 ]
  • [ 72824-04-5 ]
  • (Z)-2-[2-(2-bromo-phenyl)-vinyl]-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane [ No CAS ]
  • [ 581802-24-6 ]
  • 2
  • [ 2039-88-5 ]
  • [ 65938-77-4 ]
  • N-(5-methyl-2-pyridinesulfonyl)(2-bromophenyl)aziridine [ No CAS ]
  • 3
  • [ 2039-88-5 ]
  • [ 15016-42-9 ]
  • [ 34919-47-6 ]
  • 5
  • [ 5419-55-6 ]
  • [ 2039-88-5 ]
  • [ 7732-18-5 ]
  • [ 15016-42-9 ]
  • 6
  • [ 5419-55-6 ]
  • [ 2039-88-5 ]
  • [ 15016-42-9 ]
  • 7
  • [ 121-43-7 ]
  • [ 2039-88-5 ]
  • [ 7732-18-5 ]
  • [ 15016-42-9 ]
  • 8
  • [ 24686-78-0 ]
  • [ 2039-88-5 ]
  • 1-benzoyl-4-(2-vinylphenyl)piperidin-4-ol [ No CAS ]
  • 9
  • [ 5419-55-6 ]
  • [ 2039-88-5 ]
  • [ 15016-42-9 ]
  • (2-vinylphenyl)boronic acid [ No CAS ]
  • 10
  • [ 900174-60-9 ]
  • [ 2039-88-5 ]
  • 5-ethoxy-2-fluoro-2’-vinyl-1,1’-biphenyl [ No CAS ]
  • 11
  • [ 900174-60-9 ]
  • [ 2039-88-5 ]
  • 3-ethoxyphenanthrene [ No CAS ]
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Technical Information

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