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[ CAS No. 131337-81-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 131337-81-0
Chemical Structure| 131337-81-0
Chemical Structure| 131337-81-0
Structure of 131337-81-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131337-81-0 ]

CAS No. :131337-81-0 MDL No. :MFCD07772792
Formula : C8H7NOS Boiling Point : -
Linear Structure Formula :- InChI Key :XLUKSWZEEAGBDH-UHFFFAOYSA-N
M.W : 165.21 Pubchem ID :7162092
Synonyms :

Calculated chemistry of [ 131337-81-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.75
TPSA : 61.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.92 mg/ml ; 0.00557 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.949 mg/ml ; 0.00575 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.267 mg/ml ; 0.00162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 131337-81-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 131337-81-0 ]

* 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 [ 131337-81-0 ]
  • Downstream synthetic route of [ 131337-81-0 ]

[ 131337-81-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 131337-81-0 ]
  • [ 53174-98-4 ]
YieldReaction ConditionsOperation in experiment
85% With manganese(IV) oxide In dichloromethane at 20℃; To a solution of compound B-131 (4.0 g, 24 mmol) in dichloromethane (40 mL) was added manganese dioxide (21 g, 24 mmol) at room temperature. The mixture was stirred at room temperature overnight. On completion, the mixture was filtered, and the filtrate was concentrated in vacuo to give compound B-132 (3.4 g, 85percent yield) as a yellow solid. LCMS: (ES+) m/z (M+H)+ = 164.1, tR=0.537.
Reference: [1] Patent: WO2015/66371, 2015, A1, . Location in patent: Paragraph 00264-00265
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[ 131337-81-0 ]

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