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[ CAS No. 3816-62-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3816-62-4
Chemical Structure| 3816-62-4
Chemical Structure| 3816-62-4
Structure of 3816-62-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3816-62-4 ]

CAS No. :3816-62-4 MDL No. :MFCD00278157
Formula : C8H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VOQBLPBLKSXCDB-UHFFFAOYSA-N
M.W : 196.16 Pubchem ID :2777346
Synonyms :

Calculated chemistry of [ 3816-62-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.95
TPSA : 98.14 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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : -1.14
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.349 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.0122 mg/ml ; 0.0000622 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.5
Solubility : 6.2 mg/ml ; 0.0316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 3816-62-4 ]

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 [ 3816-62-4 ]

* 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 [ 3816-62-4 ]
  • Downstream synthetic route of [ 3816-62-4 ]

[ 3816-62-4 ] Synthesis Path-Upstream   1~6

  • 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
  • [ 865-47-4 ]
  • [ 618-95-1 ]
  • [ 3816-62-4 ]
  • [ 3987-92-6 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 15, p. 4878 - 4888
  • 3
  • [ 618-95-1 ]
  • [ 118535-52-7 ]
  • [ 3816-62-4 ]
  • [ 3987-92-6 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 15, p. 4878 - 4888
  • 4
  • [ 618-95-1 ]
  • [ 3816-62-4 ]
  • [ 3987-92-6 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 15, p. 4878 - 4888
  • 5
  • [ 3816-62-4 ]
  • [ 77242-30-9 ]
Reference: [1] Synlett, 2011, # 6, p. 844 - 848
[2] Patent: WO2015/164308, 2015, A1, . Location in patent: Page/Page column 97; 98
  • 6
  • [ 3816-62-4 ]
  • [ 1039020-81-9 ]
Reference: [1] Patent: EP2105435, 2009, A1, . Location in patent: Page/Page column 58
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