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[ CAS No. 4865-84-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4865-84-3
Chemical Structure| 4865-84-3
Structure of 4865-84-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4865-84-3 ]

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Product Details of [ 4865-84-3 ]

CAS No. :4865-84-3 MDL No. :MFCD02180388
Formula : C9H7NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BVSIAYQIMUUCRW-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :301729
Synonyms :

Calculated chemistry of [ 4865-84-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.55
TPSA : 63.33 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.49 mg/ml ; 0.00842 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.32 mg/ml ; 0.00748 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.362 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 4865-84-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4865-84-3 ]

* 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 [ 4865-84-3 ]

[ 4865-84-3 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 109-83-1 ]
  • [ 50-00-0 ]
  • [ 4865-84-3 ]
  • [ 66233-65-6 ]
  • 2
  • [ 67-56-1 ]
  • [ 4865-84-3 ]
  • [ 59899-88-6 ]
  • 3
  • [ 50-00-0 ]
  • [ 4865-84-3 ]
  • [ 124-40-3 ]
  • [ 66233-73-6 ]
  • 5
  • [ 50-00-0 ]
  • [ 4865-84-3 ]
  • [ 74-89-5 ]
  • (2-benzo[<i>d</i>]isoxazol-3-yl-allyl)-methyl-amine [ No CAS ]
  • 6
  • [ 4865-84-3 ]
  • [ 74-89-5 ]
  • [ 57148-82-0 ]
  • 7
  • [ 4865-84-3 ]
  • 3-sulfamoylmethyl-benzo[<i>d</i>]isoxazole-5-sulfonic acid amide [ No CAS ]
  • 8
  • [ 4865-84-3 ]
  • [ 50471-23-3 ]
  • 9
  • [ 4865-84-3 ]
  • [ 53530-69-1 ]
  • 10
  • [ 4865-84-3 ]
  • [ 53530-68-0 ]
  • 11
  • [ 4865-84-3 ]
  • [ 69169-02-4 ]
  • 12
  • [ 4865-84-3 ]
  • [ 37924-67-7 ]
YieldReaction ConditionsOperation in experiment
6 g With bromine; acetic acid; at 40℃; for 2h; 1,2-Benzisoxazole-3-acetic acid (compound 3-1) (5 g, 0.028 mol) was added to the reaction flask,Then add acetic acid (20ml), at room temperature, slowly dropping liquid bromine (4. 5g, 0. 028m0l), droppingAfter completion, and then heated to 40 C reaction 2 hours later, TLC detection, raw material reaction completely. The reaction was poured into iceWater, a solid product precipitation, stirring for half an hour, filtration, drying, obtained light yellow solid product (compound3-2, 6g).
  • 13
  • [ 42248-31-7 ]
  • [ 4865-84-3 ]
  • 3-(2-benzo[<i>d</i>]isoxazol-3-yl-vinyl)-6-chloro-chromen-4-one [ No CAS ]
  • 14
  • [ 42059-81-4 ]
  • [ 4865-84-3 ]
  • 3-(2-benzo[<i>d</i>]isoxazol-3-yl-vinyl)-6-methyl-chromen-4-one [ No CAS ]
  • 15
  • [ 42059-75-6 ]
  • [ 4865-84-3 ]
  • 3-(2-benzo[<i>d</i>]isoxazol-3-yl-vinyl)-6,8-dimethyl-chromen-4-one [ No CAS ]
  • 16
  • [ 40682-97-1 ]
  • [ 4865-84-3 ]
  • 3-(2-benzo[<i>d</i>]isoxazol-3-yl-vinyl)-7-methyl-chromen-4-one [ No CAS ]
  • 17
  • [ 64481-12-5 ]
  • [ 4865-84-3 ]
  • 3-(2-benzo[<i>d</i>]isoxazol-3-yl-vinyl)-6-chloro-7-methyl-chromen-4-one [ No CAS ]
  • 18
  • [ 64481-10-3 ]
  • [ 4865-84-3 ]
  • 3-(2-benzo[<i>d</i>]isoxazol-3-yl-vinyl)-6,8-dichloro-chromen-4-one [ No CAS ]
  • 19
  • [ 4865-84-3 ]
  • 8-Chloro-4-oxo-4H-chromene-3-carbaldehyde [ No CAS ]
  • 3-(2-benzo[<i>d</i>]isoxazol-3-yl-vinyl)-8-chloro-chromen-4-one [ No CAS ]
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Technical Information

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