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[ CAS No. 13073-25-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13073-25-1
Chemical Structure| 13073-25-1
Structure of 13073-25-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13073-25-1 ]

CAS No. :13073-25-1 MDL No. :MFCD02683216
Formula : C6H4BrNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VEJSIOPQKQXJAT-UHFFFAOYSA-N
M.W : 218.00 Pubchem ID :13545453
Synonyms :

Calculated chemistry of [ 13073-25-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.99
TPSA : 66.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.254 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.122 mg/ml ; 0.000559 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.89 mg/ml ; 0.00867 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 13073-25-1 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P270-P264-P280-P337+P313-P301+P312+P330 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13073-25-1 ]

* 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 [ 13073-25-1 ]

[ 13073-25-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 95-56-7 ]
  • [ 13073-25-1 ]
  • [ 5847-59-6 ]
YieldReaction ConditionsOperation in experiment
With oxalic acid; silica gel; sodium nitrite; In dichloromethane; water; at 20℃; for 0.5h; 2-bromophenol (20 g, 0.116 mol), sodium nitrite (48 g, 0.696 mol)Oxalic acid (43.7 g, 0.347 mol) was dissolved in 500 ml of dichloromethane,Add SiO211.5g under stirring, and then slowly add the water 11.5ml,After stirring, continue stirring at room temperature for 30 min. The reaction solution is directly filtered,The filter cake was washed twice with dichloromethane and 200 ml / time. The organic layer was dried over anhydrous sodium sulfate,Filtered and evaporated to dryness under reduced pressure to give 27.8 g of crude product,By petroleum ether column chromatography can get the main product 7.2g (TLC a main point, with a small amount of bit impurity).
  • 2
  • [ 95-56-7 ]
  • [ 64-19-7 ]
  • [ 13073-25-1 ]
  • [ 5847-59-6 ]
  • 3
  • [ 585-79-5 ]
  • [ 7693-52-9 ]
  • [ 13073-25-1 ]
  • [ 5847-59-6 ]
  • [ 104927-33-5 ]
  • 4
  • [ 585-79-5 ]
  • [ 7693-52-9 ]
  • [ 13073-25-1 ]
  • [ 5847-59-6 ]
  • [ 104927-33-5 ]
  • [ 23377-24-4 ]
  • 5
  • [ 577-19-5 ]
  • [ 13073-25-1 ]
  • [ 5847-59-6 ]
  • [ 5470-65-5 ]
  • [ 76361-99-4 ]
  • 6
  • [ 13073-25-1 ]
  • dichloropentamethylenetetramine [ No CAS ]
  • [ 15969-10-5 ]
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