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[ CAS No. 271-95-4 ] 1,2-Benzisoxazole

Cat. No.: A551354
Chemical Structure| 271-95-4
Chemical Structure| 271-95-4
Structure of 271-95-4 * Storage: Sealed in dry,2-8°C

Quality Control of [ 271-95-4 ]

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Product Citations

Product Details of [ 271-95-4 ]

CAS No. :271-95-4 MDL No. :MFCD00005852
Formula : C7H5NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :KTZQTRPPVKQPFO-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :71073
Synonyms :

Calculated chemistry of [ 271-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.01
TPSA : 26.03 Ų

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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.538 mg/ml ; 0.00451 mol/l
Class : Soluble
Log S (Ali) : -1.79
Solubility : 1.94 mg/ml ; 0.0162 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.163 mg/ml ; 0.00137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 271-95-4 ]

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

Application In Synthesis of [ 271-95-4 ]

* 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 [ 271-95-4 ]
  • Downstream synthetic route of [ 271-95-4 ]

[ 271-95-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 271-95-4 ]
  • [ 39835-28-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 6, p. 1147 - 1150
[2] Journal of the American Chemical Society, 2000, vol. 122, # 6, p. 1022 - 1029
[3] Tetrahedron, 1967, vol. 23, p. 2001 - 2015
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