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[ CAS No. 33544-42-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 33544-42-2
Chemical Structure| 33544-42-2
Chemical Structure| 33544-42-2
Structure of 33544-42-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33544-42-2 ]

CAS No. :33544-42-2 MDL No. :MFCD00955679
Formula : C5H6N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HWMWVURSDQRNDO-UHFFFAOYSA-N
M.W : 154.13 Pubchem ID :4204463
Synonyms :

Calculated chemistry of [ 33544-42-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.27
TPSA : 96.76 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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : -2.19
Consensus Log Po/w : -0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 6.68 mg/ml ; 0.0433 mol/l
Class : Very soluble
Log S (Ali) : -2.07
Solubility : 1.31 mg/ml ; 0.00849 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.08
Solubility : 12.7 mg/ml ; 0.0826 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 33544-42-2 ]

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 [ 33544-42-2 ]

* 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 [ 33544-42-2 ]
  • Downstream synthetic route of [ 33544-42-2 ]

[ 33544-42-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 33544-42-2 ]
  • [ 54-96-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1986, vol. 23, # 3, p. 669 - 672
  • 2
  • [ 13091-23-1 ]
  • [ 33544-42-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 11, p. 2474 - 2485
[2] Chemische Berichte, 1924, vol. 57, p. 1188
[3] Chemical Communications, 2011, vol. 47, # 13, p. 4022 - 4024
[4] Russian Journal of Bioorganic Chemistry, 2015, vol. 41, # 4, p. 402 - 408[5] Bioorg. Khim., 2015, vol. 41, # 4, p. 454 - 461,8
  • 3
  • [ 94602-04-7 ]
  • [ 33544-42-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1986, vol. 23, # 3, p. 669 - 672
  • 4
  • [ 626-64-2 ]
  • [ 33544-42-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 11, p. 2474 - 2485
[2] Journal of Heterocyclic Chemistry, 1986, vol. 23, # 3, p. 669 - 672
  • 5
  • [ 5435-54-1 ]
  • [ 33544-42-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1989, vol. 32, # 11, p. 2474 - 2485
[2] Journal of Heterocyclic Chemistry, 1986, vol. 23, # 3, p. 669 - 672
  • 6
  • [ 31872-62-5 ]
  • [ 33544-42-2 ]
Reference: [1] Organic Letters, 2000, vol. 2, # 15, p. 2253 - 2256
  • 7
  • [ 1681-37-4 ]
  • [ 33544-42-2 ]
Reference: [1] Farmaco (Societa chimica italiana : 1989), 1989, vol. 44, # 3, p. 279 - 301
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