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[ CAS No. 4392-24-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 4392-24-9
Chemical Structure| 4392-24-9
Structure of 4392-24-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4392-24-9 ]

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Product Details of [ 4392-24-9 ]

CAS No. :4392-24-9 MDL No. :MFCD00000245
Formula : C9H9Br Boiling Point : -
Linear Structure Formula :(C6H5)(CH)2CH2Br InChI Key :RUROFEVDCUGKHD-QPJJXVBHSA-N
M.W : 197.07 Pubchem ID :5357478
Synonyms :
Chemical Name :(3-Bromo-1-propen-1-yl)benzene

Calculated chemistry of [ 4392-24-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.21
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 3.62
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.061 mg/ml ; 0.000309 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.168 mg/ml ; 0.000853 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0352 mg/ml ; 0.000179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 4392-24-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 4392-24-9 ]

* 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 [ 4392-24-9 ]

[ 4392-24-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3743-22-4 ]
  • [ 4392-24-9 ]
  • [ 79833-17-3 ]
  • 2
  • [ 96145-98-1 ]
  • [ 4392-24-9 ]
  • 1-Phenyl-5-((E)-3-phenyl-allyloxy)-3-trifluoromethyl-1H-pyrazole [ No CAS ]
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