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[ CAS No. 5805-53-8 ] {[proInfo.proName]}

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Chemical Structure| 5805-53-8
Chemical Structure| 5805-53-8
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Product Details of [ 5805-53-8 ]

CAS No. :5805-53-8 MDL No. :MFCD03413579
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LKUBWDNDGBVKFK-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :576526
Synonyms :

Calculated chemistry of [ 5805-53-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.37
TPSA : 54.98 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) : 1.31
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.06 mg/ml ; 0.00603 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.11 mg/ml ; 0.00631 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.183 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 5805-53-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5805-53-8 ]

* 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 [ 5805-53-8 ]
  • Downstream synthetic route of [ 5805-53-8 ]

[ 5805-53-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5805-53-8 ]
  • [ 74-88-4 ]
  • [ 2849-92-5 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5 h; Inert atmosphere
Stage #2: at 20℃; for 4 h;
To a solution of lH-benzoimidazole-2-carboxylic acid methyl ester (18) (177 mg, 1.0 mmol) in dry DMF (5 mL) was added sodium hydride (applied as 60percent> dispersion in oil, 62 mg, 1.5 mmol)) at 0°C under N2 atmosphere. After 0.5 h, iodomethane (284 mg, 2.0 mmol) was added slowly. The reaction mixture was stirred at RT for 4 h. The reaction was diluted with brine at 0°C and extracted with EtOAc (3 x 20 mL). The combined organics were washed with water (2 x 15 mL), brine (20 mL), dried over sodium sulfate and filtered. The filtrate was concentrated and purified by flash column chromatography to provide the title compound (81) (180 mg, 90percent yield) as a light yellow solid.ESI-MS (M+l): 191 calc. for C10H10
Reference: [1] Patent: WO2011/143365, 2011, A1, . Location in patent: Page/Page column 170-171
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