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[ CAS No. 873-38-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 873-38-1
Chemical Structure| 873-38-1
Structure of 873-38-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 873-38-1 ]

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Product Details of [ 873-38-1 ]

CAS No. :873-38-1 MDL No. :MFCD00041313
Formula : C6H5BrClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :SYTBIFURTZACKR-UHFFFAOYSA-N
M.W : 206.47 Pubchem ID :70110
Synonyms :

Calculated chemistry of [ 873-38-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.56
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0677 mg/ml ; 0.000328 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.137 mg/ml ; 0.000661 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0635 mg/ml ; 0.000308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 873-38-1 ]

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

Application In Synthesis of [ 873-38-1 ]

* 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 [ 873-38-1 ]
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