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[ CAS No. 29578-39-0 ] {[proInfo.proName]}

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Chemical Structure| 29578-39-0
Chemical Structure| 29578-39-0
Structure of 29578-39-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29578-39-0 ]

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Product Details of [ 29578-39-0 ]

CAS No. :29578-39-0 MDL No. :MFCD01861129
Formula : C7H6BrFO Boiling Point : -
Linear Structure Formula :- InChI Key :XVNQVSGOIUYOPB-UHFFFAOYSA-N
M.W : 205.02 Pubchem ID :10822094
Synonyms :

Calculated chemistry of [ 29578-39-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.59
TPSA : 9.23 ?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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.136 mg/ml ; 0.000664 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.611 mg/ml ; 0.00298 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0446 mg/ml ; 0.000218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 29578-39-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P280-P302+P350-P305+P351+P338-P332+P313-P337+P313-P362-P403+P235-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 29578-39-0 ]

* 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 [ 29578-39-0 ]

[ 29578-39-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2339-58-4 ]
  • [ 29578-39-0 ]
  • 2
  • [ 29578-39-0 ]
  • [ 2339-58-4 ]
  • 3
  • [ 6154-04-7 ]
  • [ 29578-39-0 ]
  • C9H10FN5O [ No CAS ]
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