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[ CAS No. 73721-78-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73721-78-5
Chemical Structure| 73721-78-5
Structure of 73721-78-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 73721-78-5 ]

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Product Citations

Product Details of [ 73721-78-5 ]

CAS No. :73721-78-5 MDL No. :MFCD08276267
Formula : C9H8N2O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HHNTZMHFBQIQAK-UHFFFAOYSA-N
M.W : 224.17 Pubchem ID :153453
Synonyms :

Calculated chemistry of [ 73721-78-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.54
TPSA : 112.22 ?2

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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : -1.29
Consensus Log Po/w : 0.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.91 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (Ali) : -2.59
Solubility : 0.573 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.55
Solubility : 6.36 mg/ml ; 0.0284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 73721-78-5 ]

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

Application In Synthesis of [ 73721-78-5 ]

* 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.

  • Downstream synthetic route of [ 73721-78-5 ]

[ 73721-78-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 73721-78-5 ]
  • [ 5623-11-0 ]
  • 2
  • [ 412341-84-5 ]
  • [ 7732-18-5 ]
  • [ 73721-78-5 ]
  • 4
  • 6-nitro-acetylanthranil [ No CAS ]
  • [ 73721-78-5 ]
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