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[ CAS No. 104670-74-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 104670-74-8
Chemical Structure| 104670-74-8
Structure of 104670-74-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 104670-74-8 ]

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Product Details of [ 104670-74-8 ]

CAS No. :104670-74-8 MDL No. :MFCD11042862
Formula : C8H8BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FGSIUBWPZRBMOC-UHFFFAOYSA-N
M.W : 230.06 Pubchem ID :11615550
Synonyms :

Calculated chemistry of [ 104670-74-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.83
TPSA : 52.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.173 mg/ml ; 0.000753 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.111 mg/ml ; 0.000482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.244 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 104670-74-8 ]

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

Application In Synthesis of [ 104670-74-8 ]

* 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 [ 104670-74-8 ]

[ 104670-74-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 134-20-3 ]
  • [ 606-00-8 ]
  • [ 104670-74-8 ]
  • [ 52727-57-8 ]
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