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[ CAS No. 669050-70-8 ] {[proInfo.proName]}

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Chemical Structure| 669050-70-8
Chemical Structure| 669050-70-8
Structure of 669050-70-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 669050-70-8 ]

CAS No. :669050-70-8 MDL No. :MFCD06738279
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :FPJXNCKSPFGQGC-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :45083569
Synonyms :

Calculated chemistry of [ 669050-70-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.48
TPSA : 45.75 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.72 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 3.93 mg/ml ; 0.0269 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.213 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 669050-70-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 669050-70-8 ]

* 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 [ 669050-70-8 ]
  • Downstream synthetic route of [ 669050-70-8 ]

[ 669050-70-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 709608-85-5 ]
  • [ 669050-70-8 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With Dess-Martin periodane In tetrahydrofuran at 20℃;
Stage #2: With sodium hydrogencarbonate In tetrahydrofuran; water; ethyl acetate
Synthesis of lH-IndazoIe-4-carbaIdehyde (12i): The alcohol obtained above (54 mg, 0.36 mmol) was dissolved in 3 mL of THF, and then Dess-Martin periodinine (247 mg, 0.58 mmol) was added. The reaction mixture was stirred at room temperature overnight and quenched with Na2S2O3 (2.0 M) solution. The mixture was extracted with ethyl acetate, and the combined organic layers were combined and washed with saturated NaHCO3 solution, brine, and dried over MgSO4. Solvent was then removed and the residue was purified by column chromatography (75percent ethyl acetate/hexanes). The product (37 mg, 70percent) was obtained as a white solid. MS (ES) M+H expected = 147.1, found = 147.2
Reference: [1] Patent: WO2007/51062, 2007, A2, . Location in patent: Page/Page column 127-128
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