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[ CAS No. 22433-68-7 ] {[proInfo.proName]}

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Chemical Structure| 22433-68-7
Chemical Structure| 22433-68-7
Structure of 22433-68-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22433-68-7 ]

CAS No. :22433-68-7 MDL No. :MFCD09909807
Formula : C5H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :XSCYITPLDKUZJB-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :21719209
Synonyms :

Calculated chemistry of [ 22433-68-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.4
TPSA : 51.8 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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 6.73 mg/ml ; 0.0616 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 14.8 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 2.64 mg/ml ; 0.0242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 22433-68-7 ]

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 [ 22433-68-7 ]

* 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 [ 22433-68-7 ]
  • Downstream synthetic route of [ 22433-68-7 ]

[ 22433-68-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 17758-52-0 ]
  • [ 22433-68-7 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 526,527
  • 2
  • [ 636-26-0 ]
  • [ 22433-68-7 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 526,527
  • 3
  • [ 95520-61-9 ]
  • [ 22433-68-7 ]
Reference: [1] Chemische Berichte, 1905, vol. 38, p. 3397
  • 4
  • [ 1780-36-5 ]
  • [ 22433-68-7 ]
Reference: [1] Chemische Berichte, 1905, vol. 38, p. 3397
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