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[ CAS No. 19619-22-8 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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3d Animation Molecule Structure of 19619-22-8
Chemical Structure| 19619-22-8
Chemical Structure| 19619-22-8
Structure of 19619-22-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19619-22-8 ]

CAS No. :19619-22-8 MDL No. :MFCD00270798
Formula : C8H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :IPMNLGOBXWTQRV-UHFFFAOYSA-N
M.W : 143.15 Pubchem ID :88169
Synonyms :

Calculated chemistry of [ 19619-22-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.28
TPSA : 73.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.08 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -2.26
Solubility : 0.788 mg/ml ; 0.00551 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.19
Solubility : 0.933 mg/ml ; 0.00652 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 19619-22-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P311 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19619-22-8 ]

* 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 [ 19619-22-8 ]
  • Downstream synthetic route of [ 19619-22-8 ]

[ 19619-22-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 151-50-8 ]
  • [ 619-72-7 ]
  • [ 34133-58-9 ]
  • [ 19619-22-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1991, # 4, p. 738 - 762
[2] Journal of Chemical Research, Miniprint, 1991, # 4, p. 738 - 762
  • 2
  • [ 19619-22-8 ]
  • [ 74192-47-5 ]
  • [ 99767-45-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 13, p. 1679 - 1688
  • 3
  • [ 19619-22-8 ]
  • [ 74192-47-5 ]
  • [ 99767-45-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 13, p. 1679 - 1688
  • 4
  • [ 67-56-1 ]
  • [ 19619-22-8 ]
  • [ 159847-81-1 ]
  • [ 159847-80-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 13, p. 1679 - 1688
  • 5
  • [ 67-56-1 ]
  • [ 19619-22-8 ]
  • [ 159847-81-1 ]
  • [ 159847-80-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 13, p. 1679 - 1688
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