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[ CAS No. 49592-84-9 ] {[proInfo.proName]}

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Chemical Structure| 49592-84-9
Chemical Structure| 49592-84-9
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Product Details of [ 49592-84-9 ]

CAS No. :49592-84-9 MDL No. :MFCD12913485
Formula : C8H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HRZXQRHIENGYTL-UHFFFAOYSA-N
M.W : 166.18 Pubchem ID :13066644
Synonyms :

Calculated chemistry of [ 49592-84-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.53
TPSA : 78.34 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.26
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) : -2.36
Solubility : 0.722 mg/ml ; 0.00435 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.091 mg/ml ; 0.000548 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.75
Solubility : 2.97 mg/ml ; 0.0179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 49592-84-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 49592-84-9 ]

* 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 [ 49592-84-9 ]
  • Downstream synthetic route of [ 49592-84-9 ]

[ 49592-84-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3816-62-4 ]
  • [ 49592-84-9 ]
YieldReaction ConditionsOperation in experiment
95% With 10% palladium on activated carbon; Degussa type; hydrogen In tetrahydrofuran for 24 h; Compound 8 (lg, 5.1mmol) dissolved in THF (50ml) in a Parr bottle and degassed. Pd/C (10percent, 150mg) was added and the flask purged and filled with hydrogen. Hydrogenated at 40psi for 24 hours. LC-MS shows the starting material was consumed. The catalyst was filtered off through Celite and washed with MeOH. The filtrate was concentrated to a brown oil. ~lg. >95percent yield.
Reference: [1] Patent: WO2015/138919, 2015, A1, . Location in patent: Page/Page column 50; 53
[2] Polish Journal of Chemistry, 1984, vol. 58, # 4/5/6, p. 411 - 424
[3] Journal of the American Chemical Society, 1954, vol. 76, p. 1114,1117
  • 2
  • [ 616-79-5 ]
  • [ 49592-84-9 ]
Reference: [1] Patent: WO2015/138919, 2015, A1,
  • 3
  • [ 67-56-1 ]
  • [ 610-74-2 ]
  • [ 49592-84-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 11, p. 2791 - 2795
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