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[ CAS No. 10531-80-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10531-80-3
Chemical Structure| 10531-80-3
Structure of 10531-80-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10531-80-3 ]

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Product Details of [ 10531-80-3 ]

CAS No. :10531-80-3 MDL No. :MFCD00216937
Formula : C8H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SZWNDAUMBWLYOQ-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :2724969
Synonyms :

Calculated chemistry of [ 10531-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.98
TPSA : 26.03 ?2

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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.367 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.01 mg/ml ; 0.00756 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.072 mg/ml ; 0.000541 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 10531-80-3 ]

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

Application In Synthesis of [ 10531-80-3 ]

* 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 [ 10531-80-3 ]

[ 10531-80-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 221044-05-9 ]
  • [ 10531-80-3 ]
  • C20H14N4O [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; oxygen; silver carbonate; Trimethylacetic acid; In 1,2-dichloro-benzene; at 140℃; for 24h;Schlenk technique; Sealed tube; General procedure: A 25 mL flame-dried Schlenk tube was charged with the1-(pyrimid-2-yl)-1H-indoles 1 (0.25 mmol), 1,3-azoles2 (0.75 mmol), [RhCp*Cl2]2 (3.9 mg, 2.5 mol%), AgSbF6(8.6 mg, 10 mol%), pivalic acid (PivOH,51 mg, 0.50 mmol), Ag2CO3 (6.9 mg, 10 mol%), and DCB(1.0 mL). The tube was sealed under an O2 atmosphere.The reaction mixture was stirred vigorously and heated at140 C for 24 h, and then cooled to ambient temperature.The final reaction mixture was diluted with 10-20 mL ofCH2Cl2, filtered through a Celite pad to remove insolublesalts, and then washed with 10-20 mL of CH2Cl2. Thecombined CH2Cl2 extracts were concentrated in a vacuumevaporator and the crude product was purified by flashcolumn chromatography on silica gel (petroleum ether/ethylacetate=3/1, v/v) to give the desired product 3 or 4.
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