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Chemistry
Heterocyclic Building Blocks
Benzisoxazoles
Benzisoxazoles ∩ Amides
5-Aminobenzo[d]isoxazol-3(2H)-one
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Benzisoxazoles
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Benzisoxazoles ∩ Amides
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[ CAS No. 73498-28-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 73498-28-9
Chemical Structure| 73498-28-9
Chemical Structure| 73498-28-9
Structure of 73498-28-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 73498-28-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 73498-28-9 ]

SDS Specification
Alternatived Products of [ 73498-28-9 ]

Product Details of [ 73498-28-9 ]

CAS No. :73498-28-9 MDL No. :MFCD13180534
Formula : C7H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JHZLNIKHHDHXPQ-UHFFFAOYSA-N
M.W : 150.14 Pubchem ID :12591254
Synonyms :

Calculated chemistry of [ 73498-28-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.24
TPSA : 72.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 0.66
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 3.24 mg/ml ; 0.0216 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.32 mg/ml ; 0.0288 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.54 mg/ml ; 0.0036 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 73498-28-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 73498-28-9 ]

* 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.

  • Upstream synthesis route of [ 73498-28-9 ]
  • Downstream synthetic route of [ 73498-28-9 ]

[ 73498-28-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 36238-80-9 ]
  • [ 73498-28-9 ]
Reference： [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1980, vol. 20, # 1, p. 18
  • 2
  • [ 21725-69-9 ]
  • [ 73498-28-9 ]
Reference： [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1980, vol. 20, # 1, p. 18

Tags: 73498-28-9 synthesis path| 73498-28-9 SDS| 73498-28-9 COA| 73498-28-9 purity| 73498-28-9 application| 73498-28-9 NMR| 73498-28-9 COA| 73498-28-9 structure

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