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[ CAS No. 1681-15-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1681-15-8
Chemical Structure| 1681-15-8
Chemical Structure| 1681-15-8
Structure of 1681-15-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1681-15-8 ]

CAS No. :1681-15-8 MDL No. :MFCD00137826
Formula : C5H3ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :JBMBVWROWJGFMG-UHFFFAOYSA-N
M.W : 154.56 Pubchem ID :519314
Synonyms :

Calculated chemistry of [ 1681-15-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.69
TPSA : 54.46 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 1.82
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) : -2.13
Solubility : 1.14 mg/ml ; 0.00738 mol/l
Class : Soluble
Log S (Ali) : -1.79
Solubility : 2.48 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.264 mg/ml ; 0.00171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1681-15-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1681-15-8 ]

* 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 [ 1681-15-8 ]
  • Downstream synthetic route of [ 1681-15-8 ]

[ 1681-15-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5451-40-1 ]
  • [ 120-73-0 ]
  • [ 1681-15-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 2006, vol. 71, # 9, p. 1303 - 1319
  • 2
  • [ 5404-88-6 ]
  • [ 1681-15-8 ]
Reference: [1] Green Chemistry, 2014, vol. 16, # 3, p. 1077 - 1081
[2] Chemistry - A European Journal, 2007, vol. 13, # 6, p. 1754 - 1762
  • 3
  • [ 14631-08-4 ]
  • [ 14036-53-4 ]
  • [ 1681-15-8 ]
Reference: [1] Heterocycles, 1982, vol. 17, p. 405 - 411
  • 4
  • [ 5451-40-1 ]
  • [ 1681-15-8 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 6, p. 1754 - 1762
[2] Green Chemistry, 2014, vol. 16, # 3, p. 1077 - 1081
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