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[ CAS No. 271-95-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 271-95-4
Chemical Structure| 271-95-4
Chemical Structure| 271-95-4
Structure of 271-95-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 271-95-4 ]

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

Calculated chemistry of [ 271-95-4 ]

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:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
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   1~5

  • 1
  • [ 271-95-4 ]
  • [ 74-88-4 ]
  • [ 13673-62-6 ]
YieldReaction ConditionsOperation in experiment
91.5% at 20℃; for 80 h; Methyl iodide (20 mL, 320 mmol) was added to a solution of benzooxazole-2-thiol (25.0 g, 165 mmol) taken in dry THF (250 mL) and the reaction mixture was stirred at room temperature for 80 hours, after which it was concentrated to give 2-methylsulfanyl- benzooxazole. EPO <DP n="28"/>Yield : 25.O g (91.50 percent).Mass (EI): 165 (M+); 1H NMR (CDCl3): δ 7.60 (d, IH), 7.42 (d, IH), 7.26 (m, 2H), 2.80 (s, 3H).
Reference: [1] Patent: WO2008/53446, 2008, A2, . Location in patent: Page/Page column 26-27
  • 2
  • [ 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
  • 3
  • [ 59417-52-6 ]
  • [ 94-67-7 ]
  • [ 271-95-4 ]
  • [ 64-19-7 ]
Reference: [1] Tetrahedron, 1981, vol. 37, # 17, p. 2977 - 2982
  • 4
  • [ 80277-94-7 ]
  • [ 94-67-7 ]
  • [ 271-95-4 ]
  • [ 142-62-1 ]
Reference: [1] Tetrahedron, 1981, vol. 37, # 17, p. 2977 - 2982
  • 5
  • [ 80289-35-6 ]
  • [ 143-07-7 ]
  • [ 94-67-7 ]
  • [ 271-95-4 ]
Reference: [1] Tetrahedron, 1981, vol. 37, # 17, p. 2977 - 2982
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