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[ CAS No. 916902-55-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 916902-55-1
Chemical Structure| 916902-55-1
Chemical Structure| 916902-55-1
Structure of 916902-55-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 916902-55-1 ]

CAS No. :916902-55-1 MDL No. :MFCD11052639
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :WZCQPVLAXQMTJO-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :44119261
Synonyms :

Calculated chemistry of [ 916902-55-1 ]      Expand+

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 : 2.0
Molar Refractivity : 42.22
TPSA : 48.91 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.82 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 7.89 mg/ml ; 0.0533 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.282 mg/ml ; 0.00191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 916902-55-1 ]

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

Application In Synthesis of [ 916902-55-1 ]

* 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 [ 916902-55-1 ]
  • Downstream synthetic route of [ 916902-55-1 ]

[ 916902-55-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 916902-55-1 ]
  • [ 669050-69-5 ]
YieldReaction ConditionsOperation in experiment
98% With manganese(IV) oxide In dichloromethane at 20℃; To a solution of the (lH-indazole-6-yl)methanol {Eur. J. Inorg. Chem. 2006, 5, 980 - 987) (278.0 mg, 1.876 mmol) in 10.0 ml of CH2Cl2 was added MnO2 (816.0 mg, 9.38 mmol) and the mixture was stirred at room temperature overnight. Filtered, washed with CH2C12 (2x25 ml). The filtrate was washed with water and brine, dried (MgSO4), filtered and the solvent <n="39"/>was evaporated under reduced pressure to give 270 mg of the crude title compound as a white solid (0.27 g, 98percent). MS (Electrospray): m/z 147.1 (M+H).
1.3 g With Dess-Martin periodane In tetrahydrofuran; dichloromethane at 20 - 25℃; for 16 h; To the stirred solution of 1H-indazol-6-ylmethanol (1.5g) in DCM (15 ml) and THF (15 ml) was added Dess Martin Periodinane (4.29 g) and stirred at room temperature for 16 h. DCM was added and filtered through celite. Filtrate was epaporated under vacuum to afford the title com- pound (1.3 g). HPLC/MS (method 1): Rt:1.290 min; m / z = 146 (M+1).
Reference: [1] Patent: WO2009/54983, 2009, A1, . Location in patent: Page/Page column 37-38
[2] Patent: US2008/200535, 2008, A1, . Location in patent: Page/Page column 133
[3] Patent: WO2005/44817, 2005, A1, . Location in patent: Page/Page column 101-102
[4] Patent: WO2018/177781, 2018, A1, . Location in patent: Page/Page column 82; 99-100
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