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[ CAS No. 52334-51-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52334-51-7
Chemical Structure| 52334-51-7
Chemical Structure| 52334-51-7
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Product Details of [ 52334-51-7 ]

CAS No. :52334-51-7 MDL No. :MFCD09839282
Formula : C6H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :LLMWKBGTHYWHGU-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :22754816
Synonyms :

Calculated chemistry of [ 52334-51-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.43
TPSA : 58.88 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : -0.35
Log Po/w (WLOGP) : 0.27
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 16.3 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (Ali) : -0.42
Solubility : 46.7 mg/ml ; 0.376 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.92
Solubility : 1.51 mg/ml ; 0.0121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 52334-51-7 ]

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 [ 52334-51-7 ]

* 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 [ 52334-51-7 ]
  • Downstream synthetic route of [ 52334-51-7 ]

[ 52334-51-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7464-14-4 ]
  • [ 52334-51-7 ]
YieldReaction ConditionsOperation in experiment
40% With ammonium chloride; zinc In methanol at 20℃; [00265] Example 102A. 3-Amino-5-methylpyridin-2-ol: To a solution of 5-methyl-3- nitropyridin-2-ol (50 mg, 0.32 mmol) in MeOH (5 mL) was added ammonium chloride (174 mg, 3.24 mmol) and zinc (106 mg, 1.62 mmol). The reaction mixture was colored and stirred at rt for 1 h. The suspension was removed by a filter and washed the filter with MeOH. The solvent was evaporated under reduced pressure. The crude product was triturated with a mixed solvent of MeOH and EtOAc (1 : 1). The suspension was filtered and the solvent was removed under reduced pressure to Example 1013A (16 mg, 0.13 mmol, 40percent yield). NMR (400 MHz, MeOD) δ ppm 2.03 (s, 3 H), 6.56 (s, 1 H), 6.63 (s, 1 H).
Reference: [1] Patent: WO2014/22343, 2014, A1, . Location in patent: Paragraph 00265
[2] Journal of the American Chemical Society, 1950, vol. 72, p. 2806
[3] Journal of the American Chemical Society, 1957, vol. 79, p. 3552
[4] Patent: EP2471792, 2012, A1, . Location in patent: Page/Page column 43
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